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Density functional theory study on hydrogenation mechanism in catalyst-activated Mg（0001） surface

ISSN号：1003-6326
期刊名称：《中国有色金属学报：英文版》
时间：0
分类：O641.121[理学—物理化学;理学—化学] TQ231.14[化学工程—有机化工]
作者机构：[1]Shanghai Key Laboratory of Modem Metallurgy and Materials Processing, Shanghai University, Shanghai 200072, China, [2]Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China, [3]College of Science, Shanghai University, Shanghai 200444, China
相关基金：Project（2007AA05Z118） supported by the Hi-tech Research and Development Program of China; Project（50804029, 50504010） supported by the National Natural Science Foundation of China; Project（200746） supported by Foundation for the Author of National Excellent Doctoral Dissertation of China; Project（IRT0739） supported by Program for Changjiang Scholars and Innovative Research Team in University .

作者：吴广新[1], 刘素霞[1], 张捷宇[1], 吴永全[1], 李谦[1], 周国治[1,2], 包新华[3]

关键词：密度泛函理论, 催化剂活化, 镁基材料, 表面, 加氢, FE3O4, 机制, 强相互作用, magnesium alloy, hydrogenation mechanism, catalyst effect, density functional theory

中文摘要：

Fe3O4 催化剂的小数量被知道实质地改进吸附和解吸附作用热力学和基于 Mg 的材料的动力学。用密度在有用肘轻推的有弹性的乐队方法的联合的功能的理论，纯、做 Fe 的 Mg (0001 ) 表面上的氢的分离化学吸着被学习。吸附精力计算显示出那一微弱地，在纯、做 Fe 的 Mg 表面原子上面的 physisorbed 状态能用作一个先锋状态到分离化学吸着。然后， H2 的分离小径和相对障碍被调查。纯 Mg (0001 ) 表面上的氢分子的计算分离障碍(1.08 eV ) 在对可比较的试验性、理论的研究的好同意。为做 Fe 的 Mg (0001 ) 表面，激活的障碍由于在 H 和 Fe 轨道的 d 轨道的 s 之间的强壮的相互作用减少到 0.101 eV。

英文摘要：

A small amount of Fe3O4 catalyst is known to substantially improve the adsorption and desorption thermodynamics and kinetics of Mg-based materials, Using density functional theory in combination with nudged elastic band method, the dissociative chemisorptions of hydrogen on both pure and Fe-doped Mg（0001） surfaces were studied. The adsorption energy calculations show that a weakly physisorbed state above pure and Fe-doped Mg surface atoms can serve as a precursor state to dissociative chemisorption. Then, the dissociation pathway of H2 and the relative barrier were investigated. The calculated dissociation barrier （1.08 eV） of hydrogen molecule on a pure Mg（0001） surface is in good agreement with comparable experimental and theoretical studies. For the Fe-doped Mg（0001） surface, the activated barrier decreases to 0.101 eV due to the strong interaction between the s orbital of H and the d orbital of Fe.

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