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Journal articles on the topic 'Density functional theory, metal, organic'

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Author: Grafiati

Published: 9 March 2023

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1

Chen, Zhiping, Lixia Ling, Baojun Wang, Huiling Fan, Ju Shangguan, and Jie Mi. "Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation." Applied Surface Science 387 (November 2016): 483–90. http://dx.doi.org/10.1016/j.apsusc.2016.06.078.

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2

Datt, Bhatt Mahesh, Shugo Suzuki, Takeaki Sakurai, and Katsuhiro Akimoto. "Barrier formation at organic-metal interfaces studied by density functional theory." Current Applied Physics 11, no. 3 (May 2011): 447–50. http://dx.doi.org/10.1016/j.cap.2010.08.019.

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3

Donà, Lorenzo, Jan Gerit Brandenburg, and Bartolomeo Civalleri. "Metal–organic frameworks properties from hybrid density functional approximations." Journal of Chemical Physics 156, no. 9 (March 7, 2022): 094706. http://dx.doi.org/10.1063/5.0080359.

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The chemical versatility and modular nature of Metal–Organic Frameworks (MOFs) make them unique hybrid inorganic–organic materials for several important applications. From a computational point of view, ab initio modeling of MOFs is a challenging and demanding task, in particular, when the system reaches the size of gigantic MOFs as MIL-100 and MIL-101 (where MIL stands for Materials Institute Lavoisier) with several thousand atoms in the unit cell. Here, we show how such complex systems can be successfully tackled by a recently proposed class of composite electronic structure methods revised for solid-state calculations. These methods rely on HF/density functional theory hybrid functionals (i.e., PBEsol0 and HSEsol) combined with a double-zeta quality basis set. They are augmented with semi-classical corrections to take into account dispersive interactions (D3 scheme) and the basis set superposition error (gCP). The resulting methodologies, dubbed “sol-3c,” are cost-effective yet reach the hybrid functional accuracy. Here, sol-3c methods are effectively applied to predict the structural, vibrational, electronic, and adsorption properties of some of the most common MOFs. Calculations are feasible even on very large MOFs containing more than 2500 atoms in the unit cell as MIL-100 and MIL-101 with reasonable computing resources. We propose to use our composite methods for the routine in silico screening of MOFs targeting properties beyond plain structural features.

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4

Wilbraham, Liam, François-Xavier Coudert, and Ilaria Ciofini. "Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach." Physical Chemistry Chemical Physics 18, no. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

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5

Lawrence, Arputham Shophia, Balasubramanian Sivakumar, and Amarajothi Dhakshinamoorthy. "Detecting Lewis acid sites in metal-organic frameworks by density functional theory." Molecular Catalysis 517 (January 2022): 112042. http://dx.doi.org/10.1016/j.mcat.2021.112042.

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6

Pandey, Shubham, Zhilin Jia, Brian Demaske, Otega A. Ejegbavwo, Wahyu Setyawan, Charles H. Henager, Natalia Shustova, and Simon R. Phillpot. "Sequestration of Radionuclides in Metal–Organic Frameworks from Density Functional Theory Calculations." Journal of Physical Chemistry C 123, no. 44 (October 14, 2019): 26842–55. http://dx.doi.org/10.1021/acs.jpcc.9b08256.

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7

Nazarian, Dalar, Jeffrey S. Camp, Yongchul G. Chung, Randall Q. Snurr, and David S. Sholl. "Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory." Chemistry of Materials 29, no. 6 (November 30, 2016): 2521–28. http://dx.doi.org/10.1021/acs.chemmater.6b04226.

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8

Liu, Yu, Honglai Liu, Ying Hu, and Jianwen Jiang. "Density Functional Theory for Adsorption of Gas Mixtures in Metal−Organic Frameworks." Journal of Physical Chemistry B 114, no. 8 (March 4, 2010): 2820–27. http://dx.doi.org/10.1021/jp9104932.

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9

Fu, Jia, Yun Tian, and Jianzhong Wu. "Classical density functional theory for methane adsorption in metal-organic framework materials." AIChE Journal 61, no. 9 (July 2, 2015): 3012–21. http://dx.doi.org/10.1002/aic.14877.

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10

Johnson, Erin R., and Axel D. Becke. "Tests of an exact-exchange-based density-functional theory on transition-metal complexes." Canadian Journal of Chemistry 87, no. 10 (October 2009): 1369–73. http://dx.doi.org/10.1139/v09-102.

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We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional model, DF07 ( J. Chem. Phys. 2007, 127 (12), 124108 ), is assessed on this benchmark set along with other representative GGA, meta-GGA, and hybrid functionals. DF07 performs remarkably well, despite its exact-exchange foundation, indicating that it properly describes nondynamical correlation in transition-metal–ligand bonds.

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11

Vogel, Dayton J., Dorina F. Sava Gallis, Tina M. Nenoff, and Jessica M. Rimsza. "Structure and electronic properties of rare earth DOBDC metal–organic-frameworks." Physical Chemistry Chemical Physics 21, no. 41 (2019): 23085–93. http://dx.doi.org/10.1039/c9cp04038b.

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Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

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12

Arhangelskis, Mihails, Athanassios D. Katsenis, Andrew J. Morris, and Tomislav Friščić. "Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks." Chemical Science 9, no. 13 (2018): 3367–75. http://dx.doi.org/10.1039/c7sc05020h.

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We report a periodic density-functional theory evaluation of putative frameworks, including a topologically novel arhangelskite (arh) structure, based on the pentazolate ion, the ultimate all-nitrogen, inorganic member of the azolate series of aromatic 5-membered ring anions.

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13

Demir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, and David S. Sholl. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A 3, no. 46 (2015): 23539–48. http://dx.doi.org/10.1039/c5ta06201b.

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Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.

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14

Vlaisavljevich, Bess, Samuel O. Odoh, Sondre K. Schnell, Allison L. Dzubak, Kyuho Lee, Nora Planas, Jeffrey B. Neaton, Laura Gagliardi, and Berend Smit. "CO2 induced phase transitions in diamine-appended metal–organic frameworks." Chemical Science 6, no. 9 (2015): 5177–85. http://dx.doi.org/10.1039/c5sc01828e.

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15

Windom, Zachary W., Ajith Perera, and Rodney J. Bartlett. "Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory." Journal of Chemical Physics 156, no. 9 (March 7, 2022): 094107. http://dx.doi.org/10.1063/5.0069928.

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Significant effort has been devoted to benchmarking isotropic hyperfine coupling constants for both wavefunction and density-based approaches in recent years, as accurate theoretical predictions aid the fitting of experimental model Hamiltonians. However, literature examining the predictive quality of a Density Functional Theory (DFT) functional abiding by the Bartlett IP condition is absent. In an attempt to rectify this, we report isotropic hyperfine coupling constant predictions of 24 commonly used DFT functionals on a total of 56 radicals, with the intent of exploring the successes and failures of the Quantum Theory Project (QTP) line of DFT functionals (i.e., CAM-QTP00, CAM-QTP01, CAM-QTP02, and QTP17) for this property. Included in this benchmark study are both small and large organic radicals as well as transition metal complexes, all of which have been studied to some extent in prior work. Subsequent coupled-cluster singles and doubles (CCSD) and CCSD withperturbative triples [CCSD(T)] calculations on small and large organic radicals show modest improvement as compared to prior work and offer an additional avenue for evaluation of DFT functional performance. We find that the QTP17 and CAM-QTP00 functionals consistently underperform, despite being parameterized to satisfy an IP eigenvalue condition primarily focused on inner shell electrons. On the other hand, the CAM-QTP01 functional is the most accurate functional in both organic radical datasets. Furthermore, both CAM-QTP01 and CAM-QTP02 are the most accurate functionals tested on the transition metal dataset. A significant portion of functionals were found to have comparable errors (within 5–15 MHz), but the hybrid class of DFT functionals maintains a consistently optimal balance between accuracy and precision across all datasets.

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16

Svane, Katrine L., Jessica K. Bristow, Julian D. Gale, and Aron Walsh. "Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure." Journal of Materials Chemistry A 6, no. 18 (2018): 8507–13. http://dx.doi.org/10.1039/c7ta11155j.

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17

Liu, Dahuan, and Chongli Zhong. "Characterization of Lewis Acid Sites in Metal−Organic Frameworks Using Density Functional Theory." Journal of Physical Chemistry Letters 1, no. 1 (November 6, 2009): 97–101. http://dx.doi.org/10.1021/jz900055k.

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18

Bagrets, Alexei. "Spin-Polarized Electron Transport Across Metal–Organic Molecules: A Density Functional Theory Approach." Journal of Chemical Theory and Computation 9, no. 6 (May 24, 2013): 2801–15. http://dx.doi.org/10.1021/ct4000263.

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19

Kim, Daejin, Tae Bum Lee, Sang Beom Choi, Ji Hye Yoon, Jaheon Kim, and Seung-Hoon Choi. "A density functional theory study of a series of functionalized metal-organic frameworks." Chemical Physics Letters 420, no. 1-3 (March 2006): 256–60. http://dx.doi.org/10.1016/j.cplett.2005.12.083.

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20

Maihom, Thana, Saowapak Choomwattana, Pipat Khongpracha, Michael Probst, and Jumras Limtrakul. "Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study." ChemPhysChem 13, no. 1 (November 7, 2011): 245–49. http://dx.doi.org/10.1002/cphc.201100642.

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21

Ren, Ruipeng, Yongkang Lü, Xianyong Pang, and Guichang Wang. "Metal catalyzed ethylene epoxidation: A comparative density functional theory study." Journal of Natural Gas Chemistry 20, no. 3 (May 2011): 303–10. http://dx.doi.org/10.1016/s1003-9953(10)60176-4.

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22

Liu, Yifan, Emily K. McGuinness, Benjamin Jean, Mark D. Losego, and Rampi Ramprasad. "Using Density Functional Theory and Machine Learning to Predict the Binding Energies of Metal-Organics to Organic Functional Groups for Hybrid Material Creation." ECS Meeting Abstracts MA2022-02, no. 31 (October 9, 2022): 1146. http://dx.doi.org/10.1149/ma2022-02311146mtgabs.

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Understanding chemical interactions between organic and metal-organic molecules has wide-ranging interest to the vapor deposition community for creating hybrid organic-inorganic materials via techniques such as molecular layer deposition and vapor phase infiltration (VPI). In the case of VPI, a vapor-phase metal-organic precursor is infused into the bulk of a polymer and becomes incorporated at the nanoscale through either chemical interaction with the polymer or the formation of a non-volatile species via the introduction of a co-reactant. VPI has applicability in a number of industrially relevant fields including the creation of novel organic-inorganic hybrid membranes which have shown enhanced stability in organic solvents, while retaining high permeance and selectivity. Motivated by this application, this work uses density functional theory (DFT) to explore chemical interactions occurring during the VPI of polymer of intrinsic microporosity (PIM-1, a polymeric membrane material) with trimethylaluminum (TMA) and its co-reaction with water. These computations revealed that the coordination between the polymer and metal-organic is a critical mechanism for the formation of the hybrid and its resultant solvent stability. To expand understanding of this critical characteristic and accelerate the design of organic-inorganic hybrid materials, a DFT dataset of computed binding energies was generated from suitable and representative atomic-level models of several common polymer functional groups and over 100 metal-organic precursors. From this dataset, a predictive machine learning model for the binding energy of metal-organic molecules to polymers has been developed. This predictive model, along with the chemical guidelines obtained from feature analysis, will aid the selection of potential candidates for novel organic-inorganic hybrid membranes as well as hybrid material creation as a whole.

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23

Gu, Ying, Yuan Shuai Zhu, Bao Li, and Wu Lin Chen. "Deposition of Metal Clusters into the Functionalized Metal Organic Frameworks." Advanced Materials Research 496 (March 2012): 230–34. http://dx.doi.org/10.4028/www.scientific.net/amr.496.230.

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Utilizing first-principles density functional theory calculations, we identify that weak adhesion of metal clusters (for example Cu and Au) on pristine MOF-5, IRMOF-3, IRMOF-3-OH and IRMOF-3-SH, which reveals that metal clusters may be unable to stably exist in the pore of MOFs. Furthermore, upon removing the hydrogen of NH2, SH and OH functional groups, the adsorption energy between metal cluster and functionalized MOFs improve, which ascribes to chemical adsorption. Meanwhile, these metal clusters become cationic as a result of the formation of metal-O, S or N adhesion bonds. Hence, our study may provide a candidate approach to deposit metal clusters into the pore of MOFs.

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24

Senkevich, N. Y., I. I. Vrubel, R. G. Polozkov, and I. A. Shelykh. "Geometry optimization and charge density distribution of single layer of Zn-based metal-organic framework." Физика и техника полупроводников 52, no. 5 (2018): 507. http://dx.doi.org/10.21883/ftp.2018.05.45851.40.

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AbstractThe set of theoretical approaches were used to obtain the optimized geometries, electronic structure and charge density of single layer of metal-organic framework based on Zn [Zn_2(TBAP_ y )(H_2O)_2 · 3.5DEF]_ n (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Ground state properties were researched using density functional theory with BLYP and PBE exchange-correlation functionals. The influence of the type of these approaches on the spatial structure and charge density was discussed.

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25

Maryjosephine, X., R. Raj Muhamed, S. Krishnaveni, and V. Sathyanarayanamoorthi. "Quantum chemical designing of 2-(3,4-dihydroxyphenyl)-3,5,7- trihydroxychromenium as a efficient sensitizer for dye sensitized solar cell." Journal of Optoelectronic and Biomedical Materials 13, no. 3 (July 2021): 107–17. http://dx.doi.org/10.15251/jobm.2021.133.107.

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In this study we have designed six metal free D–π–A system and evaluated their optimum properties for Dye sensitized solar cell (DSSC). The ground state geometries, electronic properties, light harvesting efficiency, and electronic absorption spectra of these dyes were studied using Density functional theory and Time dependant density functional theory. All these calculations were performed in the gas phase and Dimethylformamide, Dichloromethane as solvent. Our theoretical calculation reveals that the designed metal free organic dyes are good candidate for DSSC applications.

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26

Huang, Yue, and San Huang Ke. "Hydrogen Storage in MOF-5 with Fluorine Substitution: A van der Waals Density Functional Theory Study." Advanced Materials Research 716 (July 2013): 244–47. http://dx.doi.org/10.4028/www.scientific.net/amr.716.244.

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Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot be described by the density functional theory (DFT). Using the vdW density functional (vdW-DF) method, we perform ab initio calculations for the MOF-5 crystal with one or multiple H2 adsorbed in its primitive cell. It is found that the binding with the organic linker is much smaller than with the metal oxide corner, which limits the H2 loading. We show that this can be improved significantly (from 5.50 to 10.39 kJ/mol) by replacing the H atoms of the organic linker with F atoms which causes extra electrostatic interaction.

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27

Semino, R., J. C. Moreton, N. A. Ramsahye, S. M. Cohen, and G. Maurin. "Understanding the origins of metal–organic framework/polymer compatibility." Chemical Science 9, no. 2 (2018): 315–24. http://dx.doi.org/10.1039/c7sc04152g.

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The microscopic interfacial structures for a series of metal–organic frameworks (MOFs)/polymer composites consisting of the Zr-based UiO-66 coupled with different polymers are systematically explored by applying a computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations.

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28

Zhao, Jiao, Qi Wang, Chunyi Sun, Tiantian Zheng, Likai Yan, Mengting Li, Kuizhan Shao, Xinlong Wang, and Zhongmin Su. "A hexanuclear cobalt metal–organic framework for efficient CO2 reduction under visible light." Journal of Materials Chemistry A 5, no. 24 (2017): 12498–505. http://dx.doi.org/10.1039/c7ta02611k.

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A hexanuclear cobalt metal–organic framework with excellent properties for CO₂ reduction under visible-light irradiation is reported and the mechanism is revealed through density functional theory calculation.

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29

Ziegler, Tom, and Jian Li. "Bond energies for cationic bare metal hydrides of the first transition series: a challenge to density functional theory." Canadian Journal of Chemistry 72, no. 3 (March 1, 1994): 783–89. http://dx.doi.org/10.1139/v94-104.

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Density functional methods based on the Local Density Approximation (LDA) and its nonlocal extensions (LDA/NL) are used to calculate the bond energies, as well as the bond lengths and vibrational frequencies of the high spin, open shell first-row transition metal hydride cations MH+. The D298(M+—H) LDA/NL bond energies are in good agreement with experiment for the early transition metals with errors within 5 kcal/mol. However, the error increases to 6–l3 kcal/mol for the late metal hydrides. An analysis based on atomic properties such as 4s ionization potentials and 4s to 3d promotion energies revealed that the large error in bonding energies among the late transition metals can be attributed to an overestimation of the exchange energy in the DFT schemes. It is shown that a simple remedy, based on a thermodynamic cycle, can improve the agreement between experimental and theoretical bond energies. However, simple cationic bare metal complexes such as MH+ remains a challenge to approximate DFT.

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30

Wang, Xiangjian, Gaoyang Gou, Dawei Wang, Haiyan Xiao, Yang Liu, Ming Zhang, Brahim Dkhil, Xiaobing Ren, and Xiaojie Lou. "Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study." RSC Advances 6, no. 54 (2016): 48779–87. http://dx.doi.org/10.1039/c6ra04916h.

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31

Prakasam, M., and P. M. Anbarasan. "Second order hyperpolarizability of triphenylamine based organic sensitizers: a first principle theoretical study." RSC Advances 6, no. 79 (2016): 75242–50. http://dx.doi.org/10.1039/c6ra11200e.

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Designed metal-free dyes have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to evaluate the ground state and excited state geometries of triphenylamine-based organic sensitizers.

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32

Hui, Li, He Yuhan, and Wang Jiaqi. "Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes." RSC Advances 12, no. 2 (2022): 1005–10. http://dx.doi.org/10.1039/d1ra08153e.

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Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

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33

Hamad, Said, Norge C. Hernandez, Alex Aziz, A. Rabdel Ruiz-Salvador, Sofia Calero, and Ricardo Grau-Crespo. "Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis." Journal of Materials Chemistry A 3, no. 46 (2015): 23458–65. http://dx.doi.org/10.1039/c5ta06982c.

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Density functional theory calculations reveal that the electronic structure of a family of porphyrin-based metal–organic frameworks is suitable for the photocatalysis of water splitting and carbon dioxide reduction reactions.

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34

Svane, K. L., T. R. Linderoth, and B. Hammer. "Structure and role of metal clusters in a metal-organic coordination network determined by density functional theory." Journal of Chemical Physics 144, no. 8 (February 28, 2016): 084708. http://dx.doi.org/10.1063/1.4942665.

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35

Dimakis, Nicholas, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, and Muhammad Bhatti. "Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function." Molecules 24, no. 4 (February 19, 2019): 754. http://dx.doi.org/10.3390/molecules24040754.

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Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li and Na adsorptions on pristine graphene are not stable at all metal coverages examined here. However, the presence of defects on graphene support stabilizes both Li and Na adsorptions. Increased Li and Na coverages cause metal nucleation and weaken adsorption. Defective graphene is associated with the presence of band gaps and, thus, Li and Na adsorptions can be used to tune these gaps. Electronic calculations show that Li– and Na–graphene interactions are Coulombic: as Li and Na coverages increase, the metal valences partially hybridize with the graphene bands and weaken metal–graphene support interactions. However, for Li adsorption on single vacancy graphene, QTAIM, ELF, and overlap populations calculations show that the Li-C bond has some covalent character. The Li and Na adsorptions on GO are significantly stronger than on graphene and strengthen upon increased coverages. This is due to Li and Na forming bonds with both carbon and oxygen GO atoms. QTAIM and ELF are used to analyze the metal–C and metal–metal bonds (when metal nucleation is present). The Li and Na clusters may contain both covalent and metallic intra metal–metal bonds: This effect is related to the adsorption support selection. ELF bifurcation diagrams show individual metal–C and metal–metal interactions, as Li and Na are adsorbed on graphene and GO, at the metal coverages examined here.

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36

Zhabanov, Yuriy A., Igor V. Ryzhov, Ilya A. Kuzmin, Alexey V. Eroshin, and Pavel A. Stuzhin. "DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine." Molecules 26, no. 1 (December 29, 2020): 113. http://dx.doi.org/10.3390/molecules26010113.

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Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.

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37

Wang, Yong, Jiangfeng Yang, Zhengjie Li, Zhuoming Zhang, Jinping Li, Qingyuan Yang, and Chongli Zhong. "Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions." RSC Advances 5, no. 42 (2015): 33432–37. http://dx.doi.org/10.1039/c5ra04791a.

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Using a dispersion-corrected density functional theory (DFT-D) method, this work shows that Ni₃(BTC)₂ can be potentially considered as promising adsorbent for O₂/N₂ separation with easier deoxygenation.

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38

Goodfellow, Alister S., and Michael Bühl. "Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study." Molecules 26, no. 13 (July 3, 2021): 4072. http://dx.doi.org/10.3390/molecules26134072.

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A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied.

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39

Saiz, Fernan, and Leonardo Bernasconi. "Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange." Physical Chemistry Chemical Physics 22, no. 22 (2020): 12821–30. http://dx.doi.org/10.1039/d0cp01285h.

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We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

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40

Juntrapirom, Saranya, Jirapat Santatiwongchai, Athis Watwiangkham, Suwit Suthirakun, Teera Butburee, Kajornsak Faungnawakij, Pongkarn Chakthranont, Pussana Hirunsit, and Bunyarat Rungtaweevoranit. "Tuning CuZn interfaces in metal–organic framework-derived electrocatalysts for enhancement of CO₂ conversion to C₂ products." Catalysis Science & Technology 11, no. 24 (2021): 8065–78. http://dx.doi.org/10.1039/d1cy01839f.

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CuZn alloy derived from a metal–organic framework shows a 5-fold enhancement in faradaic efficiency for CO2 reduction to C2 products compared to Cu alone. Density functional theory calculation provides important mechanistic insights.

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41

Sang, Jiarong, Feng Wei, and Xinyan Dong. "Gas adsorption and separation in metal–organic frameworks by PC-SAFT based density functional theory." Journal of Chemical Physics 155, no. 12 (September 28, 2021): 124113. http://dx.doi.org/10.1063/5.0067172.

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42

Gu, Haiyang, Ge Zhan, Wenjuan Miao, Qingfei Du, Yanhui Sun, and Yan Wen. "Probing the Ability of Metal-Phthalocyanine to Bind Volatile Organic Compounds Using Density Functional Theory." Journal of Computational and Theoretical Nanoscience 12, no. 9 (September 1, 2015): 2484–87. http://dx.doi.org/10.1166/jctn.2015.4052.

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Ji, Min, Xin Lan, Zhenping Han, Ce Hao, and Jieshan Qiu. "Luminescent Properties of Metal–Organic Framework MOF-5: Relativistic Time-Dependent Density Functional Theory Investigations." Inorganic Chemistry 51, no. 22 (November 8, 2012): 12389–94. http://dx.doi.org/10.1021/ic301771b.

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Seitsonen, Ari P., Magalí Lingenfelder, Hannes Spillmann, Alexandre Dmitriev, Sebastian Stepanow, Nian Lin, Klaus Kern, and Johannes V. Barth. "Density Functional Theory Analysis of Carboxylate-Bridged Diiron Units in Two-Dimensional Metal−Organic Grids." Journal of the American Chemical Society 128, no. 17 (May 2006): 5634–35. http://dx.doi.org/10.1021/ja060180y.

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Rosen, Andrew S., Justin M. Notestein, and Randall Q. Snurr. "Identifying promising metal–organic frameworks for heterogeneous catalysis via high‐throughput periodic density functional theory." Journal of Computational Chemistry 40, no. 12 (February 4, 2019): 1305–18. http://dx.doi.org/10.1002/jcc.25787.

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Dong, Yanhong, Ning-Ning Wei, Liguo Gao, Juanyuan Hao, Dan Vasilescu, and Ce Hao. "Theoretical Study on the Sensing Mechanism of Luminescent Metal-Organic Framework [Zn(3-tzba)(2,2′-bipy)(H2O)] · 3H2O for Formaldehyde Detection." Journal of Computational and Theoretical Nanoscience 17, no. 7 (July 1, 2020): 2890–96. http://dx.doi.org/10.1166/jctn.2020.8971.

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The sensing mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] -3H2O for formaldehyde detection was explored by using density functional theory and time-dependent density functional theory methods. Our investigation found that luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] • 3H2O is able to interact with formaldehyde through hydrogen bonding to the framework. The luminescent mechanism of the hydrogen-bonded complex is photo-induced electron transfer; while the luminescent mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O is ligand-to-ligand charge transfer. The intermolecu-lar hydrogen bond was found to be stronger in the excited state than that in the ground state by analyzing the geometry nuclear magnetic resonance, binding energy and infrared spectrum in different electronic states. Calculated fluorescence radiative rate coefficient and internal conversion rate coefficient qualitatively indicated a reduced radiative process and an enhanced internal conversion process of the hydrogen-bonded complex. The hydrogen-bonded complex exhibits luminescence weakening or even quenching due to the enhancement of the intermolecular hydrogen bond in the excited state compare with luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O. The variable luminescence demonstrated the potential of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O as luminescent sensor for formaldehyde detection.

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Tonner, Ralf, Phil Rosenow, and Peter Jakob. "Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopy." Physical Chemistry Chemical Physics 18, no. 8 (2016): 6316–28. http://dx.doi.org/10.1039/c5cp06619k.

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The structure and vibrational properties of the metal–organic interface of 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) were analysed using Fourier-transform infrared absorption spectroscopy in conjunction with density functional theory calculations including dispersion forces (PBE-D3).

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Dang, Diem Thi-Xuan, Hieu Trung Hoang, Tan Le Hoang Doan, Nam Thoai, Yoshiyuki Kawazoe, and Duc Nguyen-Manh. "Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study." RSC Advances 11, no. 21 (2021): 12460–69. http://dx.doi.org/10.1039/d0ra10121d.

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Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO₂ adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

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Pham, Hung Q., Toan Mai, Nguyen-Nguyen Pham-Tran, Yoshiyuki Kawazoe, Hiroshi Mizuseki, and Duc Nguyen-Manh. "Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation." Journal of Physical Chemistry C 118, no. 9 (February 24, 2014): 4567–77. http://dx.doi.org/10.1021/jp405997r.

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Matsui, Toru, and Jong-Won Song. "A Density Functional Theory-Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound." Molecules 24, no. 4 (February 25, 2019): 819. http://dx.doi.org/10.3390/molecules24040819.

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We estimated the redox potential of a model heme compound by using the combination of our density functionals with a computational scheme, which corrects the solvation energy to the normal solvent model. Among many density functionals, the LC-BOP12 functional gave the smallest mean absolute error of 0.16 V in the test molecular sets. The application of these methods revealed that the redox potential of a model heme can be controlled within 200 mV by changing the protonation state and even within 20 mV by the flipping of the ligand histidine. In addition, the redox potential depends on the inverse of the dielectric constant, which controls the surroundings. The computational results also imply that a system with a low dielectric constant avoids the charged molecule by controlling either the redox potential or the protonation system.

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