物理化学学报Issue(2)：271-278,8.DOI:10.3866/PKU.WHXB201211301
HF在α-AlF3（0001）表面吸附的密度泛函理论研究
A Density Functional Theory Study of HF Adsorption on theα-AlF3(0001) Surface
摘要
Abstract
Using density functional theory, the adsorption behaviors of HF at α-AlF3(0001) surfaces with different coverages of 3F, 2F, 1F, and Al terminations were studied systematical y. The electronic interactions between HF and the α-AlF3(0001) surfaces were also analyzed. Our results indicated that physisorption occurs when HF adsorbs at the 3F-terminated surface. Strong chemisorption occurs, and Al-F and FHF structures form when HF adsorbs at surfaces with 2F and 1F terminations. Under these conditions, the HF molecule is activated, and might take part in the subsequent fluorination reactions. Dissociated adsorption occurs, and Al-F and Al-H bonds form when HF is adsorbed on the Al-terminated surface. The unsaturated coordination numbers for surface Al with 3F, 2F, 1F, and Al-terminated surfaces are 0, 1, 2, and 3, respectively. The coordination number of the AlF2 surface is saturated when one HF molecule adsorbs; then, only physical adsorption occurs for any subsequently adsorbed HF molecules. However, it can stil chemisorb at the 1F and Al-terminated surfaces. It is therefore reasonable to deduce that the higher the unsaturated coordination number of the surface, the higher the amount of activated HF, and possibly the higher the catalytic activities in the fluorination reactions. Charge density difference and density of states indicated that weak interactions occur between the HF and the 3F-terminated surface, while strong interactions occur between the HF and the 2F, 1F, Al-terminated surfaces.关键词
氟化氢/α-AlF3(0001)/密度泛函理论/差分电荷密度/电子态密度Key words
HF/α-AlF3(0001)/Density functional theory/Charge density difference/Density of state分类
化学化工引用本文复制引用
刘瑞,滕波涛,全洁丽,郎佳健,罗孟飞..HF在α-AlF3（0001）表面吸附的密度泛函理论研究[J].物理化学学报,2013,(2):271-278,8.基金项目
The project was supported by the National Natural Science Foundation of China (20903081) and Natural Science Foundation of Zhejiang Province, China (Y407163).@@@@国家自然科学基金(20903081)及浙江省自然科学基金(Y407163)资助项目 （20903081）
