scholarly journals Including dispersion in density functional theory for adsorption on flat oxide surfaces, in metal–organic frameworks and in acidic zeolites

2020 ◽  
Vol 22 (14) ◽  
pp. 7577-7585 ◽  
Author(s):  
Florian R. Rehak ◽  
GiovanniMaria Piccini ◽  
Maristella Alessio ◽  
Joachim Sauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Metal Organic Frameworks ◽  
Many Body ◽  
Functional Theory ◽  
Metal Organic ◽  
The Many ◽  
Acidic Zeolites ◽  
Better Than

Contrary to common believe, for eight adsorption cases, neither D3 or TS are an improvement compared to D2 nor van der Waals functionals or dDsC. Only the many body approaches are slightly better than D2(Ne) which uses Ne parameters for Mg2+ ions.

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

Hydrogen Storage in MOF-5 with Fluorine Substitution: A van der Waals Density Functional Theory Study

2013 ◽  
Vol 716 ◽  
pp. 244-247 ◽  
Author(s):  
Yue Huang ◽  
San Huang Ke
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Fluorine Substitution ◽  
Hydrogen Molecules ◽  
The Density Functional Theory ◽  
Metal Organic ◽  
Organic Linker

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.

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

A density functional theory study of a series of functionalized metal-organic frameworks

2006 ◽  
Vol 420 (1-3) ◽  
pp. 256-260 ◽  
Author(s):  
Daejin Kim ◽  
Tae Bum Lee ◽  
Sang Beom Choi ◽  
Ji Hye Yoon ◽  
Jaheon Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic

scholarly journals Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach

2016 ◽  
Vol 18 (36) ◽  
pp. 25176-25182 ◽  
Author(s):  
Liam Wilbraham ◽  
François-Xavier Coudert ◽  
Ilaria Ciofini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photophysical Properties ◽  
Metal Organic Frameworks ◽  
Time Dependent ◽  
Functional Theory ◽  
Metal Organic

Photoluminescence of zinc and cadmium-based metal–organic frameworks has been characterized using density functional theory (DFT) and time-dependent DFT.

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