A first-principles study of Pt–Ni bimetallic cluster adsorption on the anatase TiO 2 (1 0 1) surface: Probing electron effect of Ni in TiO 2 (1 0 1)-bimetallic cluster (Pt–Ni) on the adsorption and dissociation of methanol

2014 ◽  
Vol 315 ◽  
pp. 81-89 ◽  
Author(s):  
Feila Liu ◽  
Peng Xiao ◽  
Evan Uchaker ◽  
Huichao He ◽  
Ming Zhou ◽  
...  
Keyword(s):  
First Principles ◽  
Bimetallic Cluster ◽  
Electron Effect ◽  
First Principles Study ◽  
Adsorption And Dissociation

A first-principles study of H2O adsorption and dissociation on the SrTiO3(100) surface

2010 ◽  
Vol 36 (7-8) ◽  
pp. 604-617 ◽  
Author(s):  
Beverly Brooks Hinojosa ◽  
Tim Van Cleve ◽  
Aravind Asthagiri
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption And Dissociation

First-principles study of water adsorption and dissociation on the UO2 (1 1 1), (1 1 0) and (1 0 0) surfaces

2014 ◽  
Vol 454 (1-3) ◽  
pp. 446-454 ◽  
Author(s):  
Tao Bo ◽  
Jian-Hui Lan ◽  
Yao-Lin Zhao ◽  
Yu-Juan Zhang ◽  
Chao-Hui He ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
First Principles Study ◽  
Adsorption And Dissociation

First Principles Study of Adsorption and Dissociation of CO on W(111)

2006 ◽  
Vol 110 (3) ◽  
pp. 1344-1349 ◽  
Author(s):  
Liang Chen ◽  
David S. Sholl ◽  
J. Karl Johnson
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption And Dissociation

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

First-principles study of H2 adsorption and dissociation on Zr(0001)

2011 ◽  
Vol 418 (1-3) ◽  
pp. 159-164 ◽  
Author(s):  
Peng Zhang ◽  
Shuang-Xi Wang ◽  
Jian Zhao ◽  
Chao-Hui He ◽  
Ping Zhang
Keyword(s):  
First Principles ◽  
H2 Adsorption ◽  
First Principles Study ◽  
Adsorption And Dissociation

Adsorption and dissociation of hydrogen on MgO surface: A first-principles study

2009 ◽  
Vol 480 (2) ◽  
pp. 788-793 ◽  
Author(s):  
Guangxin Wu ◽  
Jieyu Zhang ◽  
Yongquan Wu ◽  
Qian Li ◽  
Kuochih Chou ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Mgo Surface ◽  
Adsorption And Dissociation

First-Principles Study on O2 Adsorption and Dissociation Processes over Rh(100) and Rh(111) Surfaces

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11156-11163 ◽  
Author(s):  
Lu Tan ◽  
Liangliang Huang ◽  
Qi Wang ◽  
Yingchun Liu
Keyword(s):  
First Principles ◽  
O2 Adsorption ◽  
First Principles Study ◽  
Adsorption And Dissociation

The adsorption and dissociation of O2 on Pd and Pt modified TaC (1 0 0) surface: A first principles study

2018 ◽  
Vol 439 ◽  
pp. 845-851 ◽  
Author(s):  
Yanan Meng ◽  
Xilin Zhang ◽  
Jianjun Mao ◽  
Xiaopei Xu ◽  
Zongxian Yang
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Adsorption And Dissociation
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