Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 77, Issue 5, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.77.054705
Keywords
electronegativity difference; dissociation; direction of electron transfer; adsorption; hydrogen molecule; surface; electron transfer; energy barrier
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We investigate the electron transfer from a dissociatively adsorbed H-2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during the process. The initial energy increase coincides with that of the isolated, separated, and positively charged H-2 molecule calculated by the real-space density functional method. The barrier formation is due to the destabilization of the molecule induced by the electron transfer. The electronegativity difference between the adsorbate and the substrate determines the direction of the electron transfer.
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