Strong and weak adsorption of CO2 on PuO2(110) surfaces from first principles calculations

摘要：

　　The CO2 adsorption on Plutonium dioxide (PuO2) (110) surface was studied using projector-augmented wave (PAW) method based on density-functional theory corrected for onsite Coulombic interactions (GGA+U).It is found that CO2 has several different adsorption features on PuO2 (110) surface.Both weak and strong adsorptions exist between CO2 and the PuO2 (110) surface.Further investigation of partial density of states (PDOS) and charge density difference on two typical absorption sites reveal that electrostatic interactions were involved in the weak interactions, while covalent bonding was developed in the strong adsorptions.

关键词： PuO2 (110) surface CO2 physisorption chemisorption first principles study

作者: H.L.Yu X.D.Deng G.Li X.C.Lai D.Q.Meng

作者单位: Science and Technology on Surface Physics and Chemistry Laboratory,PO.Box 718-35,Mianyang 621907,Chi Department of Engineering Physics,Tsinghua University,Beijing 100084,China Science and Technology on Surface Physics and Chemistry Laboratory,PO.Box 718-35,Mianyang 621907,Chi

会议类型: 国内会议

会议名称: 第七届国际分子模拟与信息技术应用学术会议

会议地点: 苏州

会议语种:英文

页码: 70-85

在线出版日期: 2014-10-26（万方平台首次上网日期，不代表论文的发表时间）