title: Pair distribution function and density functional theory analyses of hydrogen trapping by γ-MnO2.
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.
authors.affiliation: Institut des Matériaux Jean Rouxel (IMN), CNRS, Université de Nantes , 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 03, France.
authors.forename: Kévin
authors.initials: K
authors.lastname: Galliez
authors.forename: Philippe
authors.initials: P
authors.lastname: Deniard
authors.forename: Christophe
authors.initials: C
authors.lastname: Payen
authors.forename: David
authors.initials: D
authors.lastname: Lambertin
authors.forename: Florence
authors.initials: F
authors.lastname: Bart
authors.forename: Hyun-Joo
authors.initials: HJ
authors.lastname: Koo
authors.forename: Myung-Hwan
authors.initials: MH
authors.lastname: Whangbo
authors.forename: Stéphane
authors.initials: S
authors.lastname: Jobic