scholarly journals Density Functional Theory Studies of Catalytic Sites in Metal- Organic Frameworks

2019 ◽  
Author(s):  
Siwarut Siwaipram ◽  
Sarawoot Impeng ◽  
Philippe A. Bopp ◽  
Sareeya Bureekaew
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Catalytic Sites ◽  
Metal Organic

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...

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.

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.

scholarly journals Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks

2015 ◽  
Vol 3 (44) ◽  
pp. 22432-22440 ◽  
Author(s):  
Dalar Nazarian ◽  
P. Ganesh ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Test Set ◽  
Robust Test ◽  
Structures And Properties ◽  
Metal Organic

Developed a robust test set of MOF materials and systematically benchmarked their properties with a broad range of DFT calculations.

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