Electron Transfer from Hydrogen Molecule to Au(111) During Dissociative Adsorption: A First-Principles Study

TL;DR

This study uses first-principles calculations to analyze how electrons transfer from dissociating hydrogen molecules to a gold surface, revealing the role of electronegativity differences and energy barriers.

Contribution

It provides detailed insights into the electron transfer process during H2 dissociation on Au(111) using first-principles methods, highlighting the energy barrier formation.

Findings

Fractional electron transfer occurs from H2 to Au(111).

Energy increases during the electron transfer process.

Electron transfer direction is governed by electronegativity differences.

Abstract

We investigate the electron transfer from a dissociatively adsorbed H2 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 H2 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.