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Pair Distribution Function and Density Functional Theory Analyses of Hydrogen Trapping by γ-MnO 2
- Source :
- Inorganic Chemistry, Inorganic Chemistry, American Chemical Society, 2015, 54 (4), pp.1194-1196. ⟨10.1021/ic5026334⟩, Inorganic Chemistry, 2015, 54 (4), pp.1194-1196. ⟨10.1021/ic5026334⟩
- Publication Year :
- 2015
- Publisher :
- HAL CCSD, 2015.
-
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.
- Subjects :
- Diffraction
Hydrogen
Chemistry
Analytical chemistry
Pair distribution function
chemistry.chemical_element
02 engineering and technology
Trapping
010402 general chemistry
021001 nanoscience & nanotechnology
7. Clean energy
01 natural sciences
0104 chemical sciences
Inorganic Chemistry
[PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
Density functional theory
Physical and Theoretical Chemistry
0210 nano-technology
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- Language :
- English
- ISSN :
- 00201669 and 1520510X
- Database :
- OpenAIRE
- Journal :
- Inorganic Chemistry, Inorganic Chemistry, American Chemical Society, 2015, 54 (4), pp.1194-1196. ⟨10.1021/ic5026334⟩, Inorganic Chemistry, 2015, 54 (4), pp.1194-1196. ⟨10.1021/ic5026334⟩
- Accession number :
- edsair.doi.dedup.....ea4cae860404b0609dd3a09473c441d2
- Full Text :
- https://doi.org/10.1021/ic5026334⟩