Hydrogen fluoride adsorption and reaction on the α-Al<sub class="emphinferior">2</sub>O<sub class="emphinferior">3</sub>(0001) surface: A density functional theory study
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第一作者：Jie-Li Quan
发表时间：2012-01-01
发表刊物：Journal of Chemical Physics
所属单位：物理化学研究所
文献类型：期刊
卷号：Vol.136
期号：No.11
ISSN号：1089-7690
关键字：adsorption;aluminium;compounds;density;functional;theory;dissociation;hydrogen;compounds;reaction;kinetics;theory;surface;chemistry
摘要：The adsorption and reaction behaviors of HF on the α-Al 2 O 3 (0001) surface are systematically investigated using density functional theory method. By increasing the number of HF molecules in a p(2 × 1) α-Al 2 O 3 (0001) slab, we find that HF is chemical
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