Pair Distribution Function and Density Functional Theory Analyses of Hydrogen Trapping by γ-MnO2

被引：16

作者：

Galliez, Kevin ^{[1
,2
]}

Deniard, Philippe ^{[1
]}

Payen, Christophe ^{[1
]}

Lambertin, David ^{[2
]}

Bart, Florence ^{[2
]}

Koo, Hyun-Joo ^{[3
,4
]}

Whangbo, Myung-Hwan ^{[5
]}

Jobic, Stephane ^{[1
]}

机构：

[1] Univ Nantes, CNRS, Inst Mat Jean Rouxel IMN, F-44322 Nantes 03, France

[2] CEA, DEN, DTCD SPDE Marcoule LP2C, F-30207 Bagnols Sur Ceze, France

[3] Kyung Hee Univ, Dept Chem, Seoul 130701, South Korea

[4] Kyung Hee Univ, Res Inst Basic Sci, Seoul 130701, South Korea

[5] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA

来源：

INORGANIC CHEMISTRY | 2015年 / 54卷 / 04期

关键词：

BATTERY APPLICATIONS; MANGANESE-DIOXIDE; LITHIUM INSERTION; MNO2; SILVER; OXIDE; SUPERCAPACITORS; OXIDATION; ABSORBER; CATALYST;

D O I：

10.1021/ic5026334

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In the presence of Ag2O as a promoter, gamma-MnO2 traps dihydrogen in its (2 x 1) and (1 x 1) tunnels. The course of this reaction was examined by analyzing the x-ray diffraction patterns of the HxMnO(2)/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 x 1) tunnels of gamma-MnO2, which is then followed by that in the (1 x 1) tunnels. Our DFT analysis shows that this process is thermodynamically favorable.

引用

页码：1194 / 1196

页数：3

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