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DFT Study of Steam Reforming of Formaldehyde on Cu, PdZn, and Ir
Author(s) -
Li Xiang,
Lim Kok Hwa
Publication year - 2012
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201200028
Subject(s) - dehydrogenation , formaldehyde , chemistry , steam reforming , adsorption , density functional theory , catalysis , desorption , inorganic chemistry , computational chemistry , organic chemistry , hydrogen production
Density functional theory has been used in this study to investigate the steam reforming of formaldehyde and its reaction intermediates on Cu (2 2 1), PdZn (1 0 0), and Ir (1 0 0) surfaces. The adsorption complexes (CH 2 O, H 2 COOH, H 2 COO, HCOO, COOH, etc.), binding energies, and reaction energies involved in the steam reforming and dehydrogenation of formaldehyde have been systematically characterized. Our results showed that CH 2 O dehydrogenation is the dominant pathway for Ir (1 0 0). In contrast, desorption of CH 2 O is more favorable than dehydrogenation on regular Cu and PdZn (1 0 0) surfaces and the steam reforming reaction is likely to occur at defect sites such as the Cu (2 2 1) surface.