Deposition of Metal Clusters into the Functionalized Metal Organic Frameworks

2012 ◽  
Vol 496 ◽  
pp. 230-234
Author(s):  
Ying Gu ◽  
Yuan Shuai Zhu ◽  
Bao Li ◽  
Wu Lin Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Metal Cluster ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Chemical Adsorption ◽  
Functional Theory ◽  
Metal Organic

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.

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 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).

scholarly journals Sequestration of Radionuclides in Metal–Organic Frameworks from Density Functional Theory Calculations

2019 ◽  
Vol 123 (44) ◽  
pp. 26842-26855 ◽  
Author(s):  
Shubham Pandey ◽  
Zhilin Jia ◽  
Brian Demaske ◽  
Otega A. Ejegbavwo ◽  
Wahyu Setyawan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic

scholarly journals Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange

2020 ◽  
Vol 22 (22) ◽  
pp. 12821-12830
Author(s):  
Fernan Saiz ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Organic ◽  
Organic Framework

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.

Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (54) ◽  
pp. 48779-48787 ◽  
Author(s):  
Xiangjian Wang ◽  
Gaoyang Gou ◽  
Dawei Wang ◽  
Haiyan Xiao ◽  
Yang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Metal Organic

Novel multiferroic Metal–Organic-Frameworks (MOFs) [AmH][M(HCOO)3] are investigated in structural, electronic and magnetic properties using density functional theory.

scholarly journals Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

2015 ◽  
Vol 3 (46) ◽  
pp. 23458-23465 ◽  
Author(s):  
Said Hamad ◽  
Norge C. Hernandez ◽  
Alex Aziz ◽  
A. Rabdel Ruiz-Salvador ◽  
Sofia Calero ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Carbon Dioxide Reduction ◽  
Fuel Production ◽  
Functional Theory ◽  
Metal Organic

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.

Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
Author(s):  
Taehun Lee ◽  
Yonghyuk Lee ◽  
Woosun Jang ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Water Splitting ◽  
Anode Material ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Good Alternative ◽  
Functional Theory ◽  
Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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