Electron Transfer from Hydrogen Molecule to Au(111) During Dissociative Adsorption: A First-Principles Study
作者： Kazuo Tsumuraya , Hidekazu Tomono , Jun-ichi Hoshino , Shigeyuki Takagi
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摘要: We investigate the electron transfer from a dissociatively adsorbed H2 molecule to Au(111) surface using first-principles methods. A fractional transfers substrate, and potential energy increases during process. The initial increase coincides with that of isolated, separated, positively charged calculated by real-space density functional method. barrier formation is due destabilization induced transfer. electronegativity difference between adsorbate substrate determines direction
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