Gao Delu, Liu Naigui, Wang Dunyou
College of Physics and Electronics, Shandong Normal University, Jinan 250014, Shandong, China.
Phys Chem Chem Phys. 2023 Oct 4;25(38):26103-26111. doi: 10.1039/d3cp03164k.
molecular dynamics calculations were carried out to study the adsorption of CO on Cu, α-graphyne-supported Cu and defective graphene-supported Cu clusters. The average adsorption energies on the three clusters are significantly increased by 68%, 104%, and 123% compared to the experimental value on the pristine Cu(110) surface. Furthermore, the α-graphyne-supported and defective graphene-supported Cu clusters exhibit greater adsorption strength than the pure Cu cluster, with 22% and 33% higher adsorption energies, respectively. The crystal orbital Hamilton population analysis shows that for the same type of adsorption site, the adsorption energy is linearly related to the bond interaction strength between the adsorbate and the substrate. We propose a modified induction energy model to predict the increase of chemisorption energy on α-graphyne-supported and defective graphene-supported Cu clusters based on the bare Cu cluster. The chemisorption energy enhancement predicted by the improved induction energy model has very good agreement with that calculated based on the molecular dynamics method and is more accurate than that predicted by the original induction energy model.
进行了分子动力学计算，以研究CO在Cu、α-石墨炔负载的Cu以及缺陷石墨烯负载的Cu团簇上的吸附情况。与原始Cu(110)表面的实验值相比，这三种团簇上的平均吸附能显著提高了68%、104%和123%。此外，α-石墨炔负载和缺陷石墨烯负载的Cu团簇表现出比纯Cu团簇更大的吸附强度，吸附能分别高出22%和33%。晶体轨道哈密顿布居分析表明，对于同一类型的吸附位点，吸附能与吸附质和基底之间的键相互作用强度呈线性相关。我们提出了一种改进的诱导能模型，以预测基于裸Cu团簇的α-石墨炔负载和缺陷石墨烯负载的Cu团簇上化学吸附能的增加。改进的诱导能模型预测的化学吸附能增强与基于分子动力学方法计算的结果非常吻合，并且比原始诱导能模型预测的结果更准确。
