摘要
利用密度泛函理论,在slab模型下,研究NH3在Ru表面的吸附行为.结果表明,NH3在Ru(0001)和Ru(1010)面上的优势吸附位皆为顶位.NH3的吸附是化学吸附且具有表面结构敏感性,与密堆积表面(0001)相比,NH3在开放的(1010)面上的吸附更加稳定,吸附能达到1.08 eV.电子结构计算结果表明,NH3通过其3a1轨道与表面Ru原子的4dz2和5s态混合吸附于表面.
Density functional theory and slab models are comprehensively used to study the adsorption behavior of NH3 on Ru（0001） and Ru（1010） surfaces. The calculations have shown that NH3 favors the top position on both surfaces. The adsorption energy of NH3 on Ru（1010） surface is 1.08 eV, which is larger than on Ru（0001） surface, indicating that NH3 on the opened Ru（1010） surface is more stable than on the close-packed Ru（0001） surface. Electronic calculations reveal that the NH3 binds on the Ru surface through the mixing of its 3a1 orbital with 4dz^2 and 5s states of Ru.
出处
《河南师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第3期163-166,共4页
Journal of Henan Normal University(Natural Science Edition)
基金
河南省自然科学基金(004031200)
关键词
密度泛函理论
NH3
Ru表面
吸附
density functional theory
ammonia
Ru surface
adsorption
