Detailed Mechanism for CO Oxidation on AuNi3(111) Extended Surface:  A Density Functional Theory Study

2007 ◽  
Vol 111 (33) ◽  
pp. 12335-12339 ◽  
Author(s):  
Gui-Chang Wang ◽  
Jiao ◽  
Xian-He Bu
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Extended Surface

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

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.

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

2011 ◽  
Vol 54 (5-7) ◽  
pp. 415-423 ◽  
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

Reaction mechanism for CO oxidation on Cu(311): A density functional theory study

2012 ◽  
Vol 258 (8) ◽  
pp. 3980-3985 ◽  
Author(s):  
Shuping Liu ◽  
Peng Jin ◽  
Ce Hao ◽  
Donghui Zhang ◽  
Xueming Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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