GRAPHENE

Modeling Hydrogen Adsorption on a Gold Nanoparticle Applied on a

Summary

Utilizing the strategy of quantum-chemical modeling of a system of gold nanoparticles on a graphite substrate with varied defects, a lower within the density of states of gold atoms in the course of the adsorption of hydrogen close to the interface is proven. Substrate defects, similar to vacancies and cutoffs of the graphene airplane, contribute to a lower within the density of states in the course of 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。

Source