HCN气体在金属Cu、Zn表面吸附的密度泛函研究  

Density functional study of HCN gas adsorption on Cu and Zn surfaces

作　　者：张艳琨 杨春晓 张可欣 李粉吉 吕振东 夏福婷 彭金辉[2] ZHANG Yan-Kun;YANG Chun-Xiao;ZHANG Ke-Xin;LI Fen-Ji;Lü Zhen-Dong;XIA Fu-Ting;PENG Jin-Hui(Key Laboratory of Resource Clean Conversion in Ethnic Regions,Education Department of Yunnan,School of Chemistry and Environment,Yunnan Minzu University,Kunming 650500,China;State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization,Kunming University of Science and Technology,Kunming 650093,China)

机构地区：[1]云南民族大学化学与环境学院云南省高校民族地区资源清洁转化重点实验室,昆明650500 [2]昆明理工大学冶金与能源工程学院复合有色金属资源清洁利用国家重点实验室,昆明650093

出　　处：《原子与分子物理学报》2021年第6期41-46,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21966033,21567030)。

摘　　要：基于密度泛函理论方法研究了HCN气体在Cu(100)、Cu(110)、Cu(111)、Zn(100)、Zn(110)、Zn(111)表面上不同吸附位点的吸附性质,计算并分析了吸附能、电荷转移、电子态密度的特征.研究表明:HCN在Cu不同表面的吸附能分布在-0.42~-0.29 eV区间内,为物理吸附. HCN在Zn不同表面的吸附能相差较大,Zn(111)表面Hollow吸附位点的吸附能为-1.57 eV,为化学吸附.吸附能较大时对应的HCN的键长键角变化率较大. HCN在Zn表面的吸附要强于在Cu表面的吸附. HCN吸附在金属表面后,电子从吸附剂表面转移到HCN上,同一吸附剂表面不同吸附位点的吸附能越大,电子转移数量越多.吸附后HCN态密度曲线整体向低能级移动,峰值降低,其结构变得更加稳定.Based on density functional theory(DFT) calculations, the adsorption properties of HCN gas at different adsorption sites on the surfaces of Cu(100), Cu(110), Cu(111), Zn(100), Zn(110)and Zn(111)have been studied, adsorption energy, charge transfer and density of states are also calculated and analyzed. These results are outlined below. The adsorption energies of HCN on different surfaces of Cu are distributed in the range of-0.42~-0.29 eV, which means physical adsorption. The adsorption energies of HCN on different surfaces of Zn vary greatly. The adsorption energy of Hollow adsorption site on the surface of Zn(111) is-1.57 eV, which means chemical adsorption. HCN is adsorbed on the Zn surface more easily. When the adsorption energy is maximal, the change rates of bond length and bond angle are greater than other systems. After HCN is adsorbed on the metal surfaces, the greater the adsorption energy of different adsorption sites on the surface of the same adsorbent, the sum number of charge change is larger. After adsorption, the density of states curves of HCN move to the lower energy level as a whole, the peak value decreases, and its adsorbed structure becomes more stable.

关 键 词：密度泛函理论 HCN 吸附 金属Cu 金属Zn 

分 类 号：O485[理学—固体物理]