TiC supported single-atom platinum catalyst for CO oxidation: A density functional theory study

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

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A density functional theory study on the catalytic performance of metal (Ni, Pd) single atom, dimer and trimer for H2 dissociation

Chemical Physics ◽

10.1016/j.chemphys.2021.111336 ◽

2021 ◽

pp. 111336

Author(s):

Mei Xue ◽

Jianfeng Jia ◽

Haishun Wu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Performance ◽

Single Atom ◽

Density Functional Theory Study ◽

Functional Theory

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Ga-doped Pd/CeO2 model catalysts for CO oxidation reactivity: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2021.151655 ◽

2021 ◽

pp. 151655

Author(s):

Shuaihao Tang ◽

Liang Xu ◽

Bojun Peng ◽

Feilong Xiong ◽

Tong Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Model Catalysts ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxidation Reactivity

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Activation mechanisms of silver toward CO oxidation by tungsten carbide substrate: A density functional theory study

Physics Letters A ◽

10.1016/j.physleta.2019.04.062 ◽

2019 ◽

Vol 383 (20) ◽

pp. 2436-2442 ◽

Cited By ~ 3

Author(s):

Yuling Zhao ◽

Xilin Zhang ◽

Zongxian Yang

Keyword(s):

Density Functional Theory ◽

Tungsten Carbide ◽

Co Oxidation ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Activation Mechanisms

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Reduction of N2O by CO via Mans–van Krevelen Mechanism over Phosphotungstic Acid Supported Single-Atom Catalysts: A Density Functional Theory Study

Inorganic Chemistry ◽

10.1021/acs.inorgchem.9b00290 ◽

2019 ◽

Vol 58 (8) ◽

pp. 5221-5229 ◽

Cited By ~ 3

Author(s):

Li-Long Zhang ◽

Xue-Mei Chen ◽

Chun-Guang Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Phosphotungstic Acid ◽

Single Atom ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of CO oxidation on Ru(0001) at low coverage

The Journal of Chemical Physics ◽

10.1063/1.481690 ◽

2000 ◽

Vol 112 (23) ◽

pp. 10564-10570 ◽

Cited By ~ 18

Author(s):

C. J. Zhang ◽

P. Hu ◽

A. Alavi

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Low Coverage

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CO oxidation on Pt nanoclusters, size and coverage effects: a density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c2cp41286a ◽

2012 ◽

Vol 14 (35) ◽

pp. 12122 ◽

Cited By ~ 39

Author(s):

Sergey Dobrin

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Pt Nanoclusters ◽

Coverage Effects

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Two Gold Surfaces and a Cluster with Remarkable Reactivity for CO Oxidation, a Density Functional Theory Study

Topics in Catalysis ◽

10.1007/s11244-011-9672-3 ◽

2011 ◽

Vol 54 (5-7) ◽

pp. 415-423 ◽

Cited By ~ 13

Author(s):

A. Hussain ◽

A. J. Muller ◽

B. E. Nieuwenhuys ◽

J. M. Gracia ◽

J. W. Niemantsverdriet

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Density Functional Theory Study ◽

Gold Surfaces ◽

Functional Theory

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The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp05342f ◽

2022 ◽

Author(s):

Xin-Chen Zhu ◽

Wei Zhang ◽

Qian Xia ◽

Anfu Hu ◽

Jian Jiang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Rational Design ◽

Synergetic Effect ◽

Density Functional Theory Calculations ◽

Single Atom ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Site ◽

Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

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