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Role of OH bonding in catalytic activity of Nb 2 O 5 during the course of dehydrogenation of MgH 2
Author(s) -
Hirate H.,
Sawai H.,
Yukawa H.,
Morinaga M.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22544
Subject(s) - dehydrogenation , catalysis , desorption , oxide , hydrogen , chemistry , metal , fourier transform infrared spectroscopy , infrared spectroscopy , thermal desorption spectroscopy , analytical chemistry (journal) , inorganic chemistry , adsorption , chemical engineering , organic chemistry , engineering
The hydrogen desorption reaction of MgH 2 , MgH 2 → Mg + H 2 , is accelerated by the addition of metal oxide catalysts (e.g., Nb 2 O 5 ). From our theoretical calculation of electronic structure, it was predicted that the catalytic activities of metal oxides are related closely to the OH interaction operating at the interface between oxide catalyst and MgH 2 . In this study, the OH vibration on the Nb 2 O 5 ‐catalyzed MgH 2 was investigated experimentally using FTIR spectroscopy. The broad absorption band due to the OH stretching mode was observed in the region of 2,800–3,600 cm −1 in the FTIR spectra of the specimens when hydrogen desorption reaction was in progress. The absorbance of the band decreased monotonously with decreasing hydrogen content in the specimen during the course of dehydrogenation of MgH 2 . This experimental result was in agreement with our prediction for the existence of OH interaction in the hydrogen desorption process. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011