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The catalytic effect of Nb, NbO and Nb2O5 with different surface planes on dehydrogenation in MgH2: Density functional theory study

TAKAHASHI, Keisuke1 ; ISOBE, Shigehito2 ; OHNUKI, Somei1
[1] Graduate School of Engineering, Hokkaido University, N-13, W-8, Sapporo 060-8628, Japan
[2] Strategic Priority Project Research Division, Creative Research Institution, Hokkaido University, Japan
Conference title
SI: MH2012 (International Symposium on Metal-Hydrogen Systems 2012)
Conference name
MH2012 International Symposium on Metal-Hydrogen Systems (13 ; Kyoto City 2012-10-21)
Author (monograph)
KOJIMA, Yoshitsugu (Editor)1 ; NAKAMURA, Yumiko (Editor)2 ; ORIMO, Shin-ichi (Editor)3
[1] Institute for Advanced Materials Research (IAMR), Hiroshima University, Japan
[2] National Institute of Advanced Industrial Science and Technology, AIST, Japan
[3] WPI-AIMR/Institute for Materials Research (IMR), Tohoku University, Japan

Journal of alloys and compounds. 2013, Vol 580 ; S25-S28 ; SUP1 ; ref : 30 ref

Scientific domain
Inorganic chemistry; Crystallography; Metallurgy, welding; Condensed state physics
Elsevier, Kidlington
Publication country
United Kingdom
Document type
Conference Paper
Author keyword
Atomic clusters Density functional theory Hydrogen storage MgH2
Keyword (fr)
Agrégat atomique Appariement Catalyseur Déshydrogénation Energie adsorption Etude théorique Haute énergie Interaction forte Liaison hydrogène Méthode fonctionnelle densité Site adsorption Solubilité Stockage hydrogène Structure adsorption Structure surface Structure électronique Transfert charge 6475 6835B 7115 7115M MgH2 Nb2O5
Keyword (en)
Atomic clusters Pairing Catalysts Dehydrogenation Adsorption energy Theoretical study High energy Strong interactions Hydrogen bonds Density functional method Adsorption site Solubility Hydrogen storage Adsorption structure Surface structure Electronic structure Charge transfer
Keyword (es)
Emparejamiento Energía adsorción Alta energía Sitio adsorción Estructura adsorción Transferencia carga
001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60D Equations of state, phase equilibria, and phase transitions / 001B60D75 Solubility, segregation, and mixing; phase separation

001 Exact sciences and technology / 001B Physics / 001B60 Condensed matter: structure, mechanical and thermal properties / 001B60H Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) / 001B60H35 Solid surfaces and solid-solid interfaces / 001B60H35B Surface structure and topography

001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A15 Methods of electronic structure calculations

001 Exact sciences and technology / 001C Chemistry / 001C01 General and physical chemistry / 001C01I Surface physical chemistry / 001C01I01 General, apparatus

General chemistry and physical chemistry Physics of condensed state : electronic structure, electrical, magnetic and optical properties Physics of condensed state : structure, mechanical and thermal properties
INIST identifier

Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS

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