Pt掺杂石墨烯吸附HCN的第一性原理研究  

First-principles study on the adsorption of HCN by Pt-doped graphene

作　　者：尹成斌 张玲 陆绍敏 马贝贝 王远[1] Yin Chengbin;Zhang Ling;Lu Shaomin;Ma Beibei;Wang Yuan(College of Mechanical and Transportation Engineering,Southwest Forestry University,Kunming 650224;R&D Center of China Tobacco Yunnan Industrial Co.,Ltd.,Kunming 650231)

机构地区：[1]西南林业大学机械与交通学院,昆明650224 [2]云南中烟工业有限责任公司技术中心,昆明650231

出　　处：《化工新型材料》2024年第8期165-169,共5页New Chemical Materials

基　　金：国家自然科学基金(51301144);云南省农业基础研究联合专项(202301BD070001-012)。

摘　　要：采用基于密度泛函理论的第一性原理方法研究了本征石墨烯、Pt掺杂石墨烯在不同吸附位点和方向上对氰化氢(HCN)的吸附作用。计算、分析了本征石墨烯和Pt掺杂石墨烯的几何结构,以及吸附单个HCN分子后的吸附能、吸附高度和态密度的变化。研究发现,本征石墨烯吸附时,C—C键长由1.42变为1.416~1.430;垂直吸附相较于平行吸附,吸附能提高。Pt掺杂后,石墨烯的几何结构改变明显,C—Pt键长由1.42增加至1.838~1.839,对HCN的吸附性能显著提高,吸附能增大,吸附距离减小,最佳吸附位点为H位。Pt掺杂石墨烯与本征石墨烯相比,掺杂后的石墨烯与HCN分子之间的电子态密度杂化效果增强,表明Pt掺杂石墨烯提高了对HCN分子的吸附作用。The adsorption of hydrogen cyanide(HCN)on intrinsic graphene and Pt-doped graphene at different adsorption sites and directions was studied using first-principles method based on density functional theory.The geometric structures of intrinsic graphene and Pt-doped graphene,as well as the changes in the adsorption energy,adsorption height,and density of states after adsorbing a single HCN molecule,were calculated and analyzed.The study found that when intrinsic graphene adsorbed,the C—C bond length changed from 1.42 to a range of 1.416-1.430,and the adsorption energy increased for vertical adsorption compared to parallel adsorption.After Pt-doping,the geometric structure of graphene changed significantly,and the C—Pt bond length increased from 1.42 to a range of 1.838-1.839.The adsorption performance of HCN was significantly improved,with an increase in adsorption energy and a decrease in adsorption distance,and the optimal adsorption site was the H site.Compared with intrinsic graphene,the hybridization effect of the electronic density of states between Pt-doped graphene and HCN molecules was enhanced,indicating that Pt-doped graphene improved the adsorption of HCN molecules.

关 键 词：石墨烯 PT掺杂 氰化氢 第一性原理 吸附 

分 类 号：TB34[一般工业技术—材料科学与工程]