物理化学学报2011，Vol.27Issue(2)：363-368,6.
O2和CN在铜活化闪锌矿(110)表面的吸附
Adsorption of O2 and CN on the Copper Activated Sphalerite(110)Surface
摘要
Abstract
The simulations of O2 and CN adsorption on copper activated sphalerite (110) surface are performed by using plane wave-pseudopotential approach based on density functional theory.The results show that the density of states of 3d orbital of Cu atom on the activated sphalerite surface is located around the Fermi level, which can enhance the reactivity of the sphalerite surface.O2 adsorption is unavailable on unactivated sphalerite surface, while the Cu and S atoms on the copper activated sphalerite surface can donate electrons to the anti-bonding orbital π*2p of the O atom to form the adsorption bonding.The simulation of CN adsorption shows that copper activation improves the adsorption between CN molecule and the sphalerite surface.The Cu d orbital interacts with C p orbital to form a back donating π bonding, and the S atom interacts with the N atom.关键词
闪锌矿/铜活化/表面吸附/密度泛函理论分类
化学化工引用本文复制引用
陈晔,陈建华,郭进..O2和CN在铜活化闪锌矿(110)表面的吸附[J].物理化学学报,2011,27(2):363-368,6.基金项目
国家自然科学基金(50864001)和广西大学科研基金(XBZ100459)资助项目 （50864001）
