DFT Study of Steam Reforming of Formaldehyde on Cu, PdZn, and Ir

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.