Wang Cui, Wang Ziming, Zhang Shujie, Zhang Jianliang, Li Kejiang
State Key Laboratory of Advanced Metallurgy, University of Science and Technology Beijing, Beijing 100083, China.
Department of Automotive Engineering, Hebei Vocational University of Technology and Engineering, Xingtai 054000, China.
Materials (Basel). 2023 Jan 20;16(3):981. doi: 10.3390/ma16030981.
An in-depth investigation into the adsorption of CO on graphene vacancies is essential for the understanding of their applications in various industries. Herein, we report an investigation of the effects of vacancy defects on CO gas adsorption behavior on graphene surfaces using the density functional theory. The results show that the formation of vacancies leads to various deformations of local carbon structures, resulting in different adsorption capabilities. Even though most carbon atoms studied can only trigger physisorption, there are also carbon sites that are energetically favored for chemisorption. The general order of the adsorption capabilities of the local carbon atoms is as follows: carbon atoms with dangling bonds > carbon atoms shared by five- and six-membered rings and a vacancy > carbon atoms shared by two six-membered rings and a vacancy. A stronger interaction in the adsorption process generally corresponds to more obvious changes in the partial density of states and a larger amount of transferred charge.
深入研究一氧化碳在石墨烯空位上的吸附情况对于理解其在各个行业中的应用至关重要。在此，我们报告一项使用密度泛函理论研究空位缺陷对石墨烯表面一氧化碳气体吸附行为影响的调查。结果表明，空位的形成导致局部碳结构发生各种变形，从而产生不同的吸附能力。尽管所研究的大多数碳原子仅能引发物理吸附，但也存在在能量上有利于化学吸附的碳位点。局部碳原子吸附能力的一般顺序如下：有悬键的碳原子＞由五元环、六元环和一个空位共享的碳原子＞由两个六元环和一个空位共享的碳原子。吸附过程中更强的相互作用通常对应于态密度的部分变化更明显以及转移电荷量更大。
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