碱金属氧化物和硫化物晶面上氧吸附态的量子化学研究
Quantum Chemical Study of Chemisorption States For Oxygen on Alkali Metal Oxides and SulFides
Abstract
碱金属氧化物和硫化物晶面上氧吸附态的量子化学研究＠戴玉梅＠林银钟＠陈鸿博＠洪琦＠易军＠陈守正＠廖代伟￥福建师范大学化学系￥厦门大学物理化学研究所￥厦门大学化学系￥固体表面物理化学国家重点实验室碱金属氧化物和硫化物晶面上氧吸附态的量子化学研究戴玉梅1林银钟2... The Chemisorption States For O_2 on (100), (110) and (111) surFaces of Li_2O, Li_2S, Na_2O and Na_2S with the Flat-lying model, inclined model and vertical model are studied by CNDO/2LMO.The calculations indicated that, in energy, the (100) surFace and Flatlying model are the most Favorable while the chemisorbed O_2 is excitation state.The results also showed that the decrease in cation radius is in Favor of both chemisorption and activation of oxygen.