ISSN 2094-2818

Editors: Eduardo A. Padlan and
Gisela P. Padilla-Concepcion
VOLUME 7 NUMBER 1 (January to June 2014)

Phil. Sci. Lett. 2014 7 (1) 81-87
available online: March 22, 2014

*Corresponding author
Email Address:
Received: September 19, 2013
Revised: January 27, 2014
Accepted: January 29, 2014
Published: March 22, 2014
Editor-in-charge: Manuel P. Soriaga

Keywords: density functional theory, dissociative adsorption, potential energy surface, hydrogen fuel cell, hydrogen storage

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Incident angle dependence of H2 adsorption on a defective Pt(111) surface: First-principles calculation

by Michelle T. Natividad1*, Nelson B. Arboleda Jr.1, and Hideaki Kasai2

1De La Salle University, Manila, Philippines
2Department of Precision Science & Technology and Applied Physics, Osaka University, Osaka, Japan

The effects of the incident angle on molecular hydrogen (H2) dissociative adsorption on a defective platinum (Pt) surface are determined using density functional theory method. The potential energy is calculated as functions of the H2 interatomic distance r and H2 center of mass distance Z from the surface for different incident angles and approach sites. The potential energy surface for each incident angle and approach site is obtained by plotting the potential energy as functions of r and Z. Based on the potential energy surfaces, H2 dissociative adsorption occurs for all the incident angles and approach sites considered, with one hydrogen (H) atom residing closer to the Pt surface than the other H atom. The activation barriers for H2 approaching the top and hexagonal close packed sites are much lower than those obtained for H2 approaching the vacant site. In general, the desorption energy is found to decrease as the incident angle of H2 is increased.