scholarly journals Computational Study of Plutonium–Americium Mixed Oxides (Pu0.92Am0.08O2–x); Water Adsorption on {111}, {110}, and {100} Surfaces

2020 ◽  
Vol 124 (12) ◽  
pp. 6646-6658 ◽  
Author(s):  
Jia-Li Chen ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Water Adsorption ◽  
Mixed Oxides ◽  
Computational Study

Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption

2019 ◽  
Vol 2 (11) ◽  
pp. 7103-7113 ◽  
Author(s):  
Xuan Peng ◽  
Jose Manuel Vicent-Luna ◽  
Surendra Kumar Jain ◽  
Qibing Jin ◽  
Jayant Kumar Singh
Keyword(s):  
Functional Groups ◽  
Water Adsorption ◽  
Gas Adsorption ◽  
Computational Study ◽  
Mesoporous Carbons

A computational study of water adsorption on boron nitride nanotube

2010 ◽  
Vol 21 (5) ◽  
pp. 903-908 ◽  
Author(s):  
Javad Beheshtian ◽  
Hadi Behzadi ◽  
Mehdi D. Esrafili ◽  
Bahram B. Shirvani ◽  
Nasser L. Hadipour
Keyword(s):  
Boron Nitride ◽  
Water Adsorption ◽  
Computational Study ◽  
Boron Nitride Nanotube

scholarly journals Oxygen Vacancy Formation and Water Adsorption on Reduced AnO2{111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study

2018 ◽  
Vol 122 (13) ◽  
pp. 7149-7165 ◽  
Author(s):  
Joseph P. W. Wellington ◽  
Bengt E. Tegner ◽  
Jonathan Collard ◽  
Andrew Kerridge ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Oxygen Vacancy ◽  
Water Adsorption ◽  
Computational Study ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation

A computational study on water adsorption on Cu2O(111) surfaces: The effects of coverage and oxygen defect

2015 ◽  
Vol 343 ◽  
pp. 33-40 ◽  
Author(s):  
Xiaohu Yu ◽  
Xuemei Zhang ◽  
Shengguang Wang ◽  
Gang Feng
Keyword(s):  
Water Adsorption ◽  
Computational Study ◽  
Oxygen Defect

Computational study of α-M2O3 (M = Al, Ga): surface properties, water adsorption and oxidation

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38601-38609 ◽  
Author(s):  
Manh-Thuong Nguyen
Keyword(s):  
Dft Calculations ◽  
Surface Properties ◽  
Water Adsorption ◽  
Computational Study

DFT calculations reveal the most stable phases of water monolayer on α-M2O3(0001) (M = Al, Ga) in the (ΔμO, ΔμH2O) space.

Water adsorption on Ge(100): a computational study

Vacuum ◽  
1991 ◽  
Vol 42 (4) ◽  
pp. 313-319 ◽  
Author(s):  
Yidong Shao ◽  
Jan Paul
Keyword(s):  
Water Adsorption ◽  
Computational Study

scholarly journals Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study

Catalysts ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1326
Author(s):  
Maksim Sokolov ◽  
Yuri A. Mastrikov ◽  
Guntars Zvejnieks ◽  
Dmitry Bocharov ◽  
Eugene A. Kotomin ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Water Splitting ◽  
Water Adsorption ◽  
Flat Surface ◽  
Computational Study ◽  
Dissociative Adsorption ◽  
Adsorption Of Water ◽  
Adsorption Energies ◽  
Underlying Mechanisms ◽  
Experimental Findings

Recent experimental findings suggest that strontium titanate SrTiO3 (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and energetics, the model for faceted nanoparticles was created. The multifaceted nanoparticles’ surface is considered by us as a combination of flat and “stepped” facets. Ab initio calculations of the adsorption of water and oxygen evolution reaction (OER) intermediates were performed. Our findings suggest that the “slope” part of the step showed a natural similarity to the flat surface, whereas the “ridge” part exhibited significantly different adsorption configurations. On the “slope” region, both molecular and dissociative adsorption modes were possible, whereas on the “ridge”, only dissociative adsorption was observed. Water adsorption energies on the “ridge” ( −1.50 eV) were significantly higher than on the “slope” ( −0.76 eV molecular; −0.83 eV dissociative) or flat surface ( −0.79 eV molecular; −1.09 eV dissociative).

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