Abstract

Using the method of quantum-chemical modeling of a system of gold nanoparticles on a graphite substrate with various defects, a decrease in the density of states of gold atoms during the adsorption of hydrogen near the interface is shown. Substrate defects, such as vacancies and cutoffs of the graphene plane, contribute to a decrease in the density of states during the adsorption of hydrogen atoms.

中文翻译：

---

在具有各种缺陷的石墨基板上应用的金纳米颗粒上的氢吸附建模

摘要

使用具有各种缺陷的石墨基板上的金纳米粒子系统的量子化学建模方法，显示了在界面附近吸附氢期间金原子态密度的降低。基板缺陷，例如石墨烯平面的空位和截止，导致氢原子吸附过程中态密度的降低。