First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites

2021 ◽  
Author(s):  
Peng Bai ◽  
Matthew Neurock ◽  
J. Ilja Siepmann
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Grand Canonical

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

Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO4 and rutile TiO2

2002 ◽  
Vol 751 ◽  
Author(s):  
M. Oshikiri ◽  
M. Boero ◽  
J. Ye
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Adsorption Process ◽  
Catalyst Surface ◽  
Chemical Reactivity ◽  
Water Molecules ◽  
Activation Energy Barrier ◽  
Reaction Proceeds ◽  
Adsorption Of Water ◽  
Dynamics Simulations

ABSTRACTThe adsorption process of water molecules on the surface of InVO4 has been investigated via first principles molecular dynamics simulations and compared with that of the well-known rutile TiO2. We have found that the surface of InVO4 shows a remarked chemical reactivity whenever comes in contact with water and H2O molecules are often adsorbed dissociatively on its surface. The reaction proceeds spontaneously in a way similar to the case of TiO2 and does not require the overcoming of an activation energy barrier. The peculiar atomic connectivity of the InVO4 bulk crystal structure and the changes at the catalyst surface induced by the water adsorption are discussed and compared with the TiO2 system.

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
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