电子科技大学学报2017，Vol.46Issue(2)：375-379,5.DOI:10.3969/j.issn.1001-0548.2017.02.010
氢分子在Cu(111)表面吸附与解离的第一性原理研究
First-Principles Study on H2 Adsorption and Dissociation on Cu(111) Surface
摘要
Abstract
The interactions of hydrogen molecules (H2) and the Cu(111) surface have been studied by using density functional theory based first-principles calculations. The results show that the dissociation of H2 depends mainly on the initial distance from H2 to the surface (hH) and the initial H2 configurations. The H2 molecules of vertical adsorption on Cu(111) are not dissociated for the initialhH of 0.3-4.0 ?, and the undissociated H2 is physically adsorbed on the Cu(111) surface. When H2 molecules are adsorbed on Cu(111) surface in parallel, some of the H2 are dissociated into two hydrogen atoms, which occupy hcp and fcc sites and form stable chemisorption on the Cu(111) surface. The critical distance of H2 dissociation at bri sites is 1.35 ? for parallel adsorption along the[211]direction and 0.65-0.86 ? for other cases.关键词
吸附/Cu(111)表面/解离/第一性原理/氢分子Key words
adsorption/Cu(111) surface/dissociation/first-principles/hydrogen molecule分类
数理科学引用本文复制引用
孙庆强,杨莉,范开敏,彭述明,龙兴贵,周晓松,祖小涛..氢分子在Cu(111)表面吸附与解离的第一性原理研究[J].电子科技大学学报,2017,46(2):375-379,5.基金项目
国家自然科学基金委员会-中国工程物理研究院联合基金(U1430109) （U1430109）
