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

Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products

2007 ◽  
Vol 437 (1-3) ◽  
pp. 73-78 ◽  
Author(s):  
G. Teobaldi ◽  
W.A. Hofer ◽  
O. Bikondoa ◽  
C.L. Pang ◽  
G. Cabailh ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Adsorption And Dissociation ◽  
Stm Images

Water adsorption at metal surfaces: A first-principles study of thep(3×3)R30°H2Obilayer on Ru(0001)

2005 ◽  
Vol 71 (15) ◽  
Author(s):  
Giuliana Materzanini ◽  
Gian Franco Tantardini ◽  
Philip J. D. Lindan ◽  
Peter Saalfrank
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
Water Adsorption ◽  
First Principles Study

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 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.

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