中文摘要：

采用基于密度泛函理论（DFT）的平面波赝势法模拟了O2和CN分子在铜活化闪锌矿（110）表面的吸附.结果表明：铜活化后闪锌矿表面的铜原子3d轨道处于费米能级附近,增强了闪锌矿表面的活性.未活化闪锌矿表面不能吸附O2,活化后闪锌矿表面的铜原子和硫原子提供电子填入氧的反键π＊2p轨道从而形成吸附键.CN分子吸附模拟表明,铜活化增强了CN分子与闪锌矿表面的吸附作用.Cu原子d轨道与C原子反键p轨道作用形成反馈π键,同时C原子s轨道与Cu原子sp轨道作用形成共价键;CN分子中N原子与闪锌矿表面S原子发生相互作用.

英文摘要：

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.