密度泛函理论研究H2O分子在Al(100)表面的吸附.docVIP

密度泛函理论研究H2O分子在Al(100)表面的吸附3湖南工学院 机械工程系，衡阳 421002；2. 中南大学 材料科学与工程学院，长沙 410083； 摘要：用密度泛函理论计算了两种不同取向的H2O分子在Al(100)晶面吸附的表面性质。结果表明，H2O在Al(100)晶面上的最稳定吸附位置为在顶位，且H2O平面近似平行于基底表面，相应的吸附能最大，H2O与Al(100)晶面作用最强，表面功函数减小。Mülliken电荷布居和表面态密度分析结果表明， H2O分子与Al相互作用，导致H2O分子的H1s，O2s，2p轨道都向深能级处移动，表面Al原子外层轨道电子的态密度发生显著变化；H2O分子在Al(100)的吸附将O原子的负电荷转移到基底Al原子，使Al原子表面带负电而趋于不稳定状态，易于发生电化学腐蚀反应。 关键词：密度泛理论；Al(100)；吸附；表面；H2O 中图分类号：O641 Density Functional Theory Study of H2O Adsorption on Al(100) surface ZHANG Rong1, 2, LIN Gao-yong2, ZHANG Pan3, Mechanical Engineering Department, Hunan Institute of Technology, Hengyang 421002, China; School of Materials Science and Engineering, Central South University, Changsha 410083, China; Energy Materials and Technology Institute, General Research Institute for Nonferrous Metals, Beijing 100088, China ) Abstract: The properties of the H2O Adsorption on Al(100) surface are studied using the density functional theory calculations with the pseudo-potential plane waves. The result showed that the most stable geometric structure for H2O molecule adsorbed on Al(100) crystal surface is top site with the H2O molecule parallel to the substrate. This have the largest adsorption energy and the strongest interaction occurred between H2O and Al(100) crystal surface，caused surface work function decreases and obvious relaxation occur among the substrate Al atoms. The Mülliken population and the density of electronic states analysis indicates that when H2O adsorbed on the Al surface，the interaction between H2O and Al is caused the H 1s and O 2s，2p orbital of H2O all shift towards deep energy compared with the gas H2O molecule. And greatly affects the electrons density distribution of the substrate Al atoms. The analysis of equilibrium geometric structure and surface electronic properties shows that after H2O adsorbed on the Al surface，charge exchange between O atom and Al atom make the Al surface atoms negatively charged and unstable the Al surface，which promote the electrochemica