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.

翻译：我们使用第一原理方法调查从分解吸附的H2分子向Au(111)表面电子转移的情况。从分子向基质的分电子转移,以及过程中潜在的能量增长。初始能量增长与用实际空间密度功能方法计算的分离、分离和正电荷H2分子的能量增长相吻合。屏障形成是由于电子转移引起的分子不稳定造成的。吸附物和基质之间的电子密度差异决定了电子传输的方向。