CAJ | 학술논문

通过密度泛函理论系统分析了水在铜（100）面的吸附结构及其解离反应过程，对比不同的吸附位，水在顶位稳定，羟基和氧原子在空位稳定；各吸附微粒主要通过P轨道和表面铜原子的d轨道作用，吸附作用在第一层最明显，吸附是局域的．此外，对比了水在铜洁净表面和氧覆盖表面不同解离过程，计算结果表明表面吸附氧促使水的解离，吸附能垒明显降低．
통과밀도범함이론계통분석료수재동（100）면적흡부결구급기해리반응과정，대비불동적흡부위，수재정위은정，간기화양원자재공위은정；각흡부미립주요통과P궤도화표면동원자적d궤도작용，흡부작용재제일층최명현，흡부시국역적．차외，대비료수재동길정표면화양복개표면불동해리과정，계산결과표명표면흡부양촉사수적해리，흡부능루명현강저．
Periodic density functional theory （DFT） calculations using plane waves has been performed to systematically investigate the stable adsorption water and its dehydrogenated reaction on Cu （100） surface. The equilibrium configuration including on top, bridge, hollow site has been determined by relaxation of the system. The adsorption both H2O on top site and OH on hollow site is favorable on Cu（100） surface, while the adsorption of O on hollow site is preferred. The adsorbates are adsorbed on the copper surface with the interaction between p orbital of adsorbate and the d orbital of copper atoms. The interaction between adsorbate and copper slab is more evident on the first layer than on any others. Furthermore, the dissociation reaction of H2O on clean copper surface, as well as on the pre - covered oxygen atom, has been investigated. The results show that the dehydrogenated reaction energy barrier on the pre -covered oxygen copper surface is lower. The adsorbed O can promote the dehydrogenation of water.