Projects(51674052,51974046)supported by the National Natural Science Foundation of China;Project(cstc2018jcyjAX0003)supported by the Chongqing Research Program of Basic Research and Frontier Technology,China。
Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during c...