Pair distribution function and density functional theory analyses of hydrogen trapping by γ-MnO2.
Inorg Chem
; 54(4): 1194-6, 2015 Feb 16.
Article
em En
| MEDLINE
| ID: mdl-25611074
ABSTRACT
In the presence of "Ag2O" as a promoter, γ-MnO2 traps dihydrogen in its (2 × 1) and (1 × 1) tunnels. The course of this reaction was examined by analyzing the X-ray diffraction patterns of the HxMnO2/"Ag2O" system (0 ≤ x < 1) on the basis of pair distribution function and density functional theory (DFT) analyses. Hydrogen trapping occurs preferentially in the (2 × 1) tunnels of γ-MnO2, which is then followed by that in the (1 × 1) tunnels. Our DFT analysis shows that this process is thermodynamically favorable.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Inorg Chem
Ano de publicação:
2015
Tipo de documento:
Article
País de afiliação:
França
País de publicação:
EEUU
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ESTADOS UNIDOS
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ESTADOS UNIDOS DA AMERICA
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EUA
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UNITED STATES
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UNITED STATES OF AMERICA
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US
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USA