Theoretical prediction and experimental study on catalytic mechanism of incorporated Ni for hydrogen absorption of Mg
Theoretical prediction and experimental study on catalytic mechanism of incorporated Ni for hydrogen absorption of Mg
复制标题
掺入Ni催化镁吸氢机理的理论预测与实验研究
DOI：
10.1016/j.ijhydene.2019.09.045
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发表时间：
2019-10-22
影响因子：
7.2
通讯作者：
Zhou, Shixue
中科院分区：
文献类型：
--
作者：
Liu, Bogu;Zhang, Bao;Zhou, Shixue
过渡金属Ni在Mg的储氢反应中表现出良好的催化活性。采用第一性原理计算方法对镍镁合金的固溶反应进行了预测和分析，并通过实验验证了预测的准确性。理论研究表明，Ni/Mg复合过程是一个扩散控制的过程。随着Ni的掺入，H-2解离的能垒显著降低，扩散成为限制步骤。实验研究证实了理论研究的结果。此外，Ni掺杂的材料表现出优异的活化性能和快速的吸氢速率，在240 ℃ 3.0 MPa H-2下60 s内的氢含量高达4.1 wt%，活化能为56.1 kJ mol（-1），而未掺杂Ni的材料为0.4 wt%和73.5 kJ mol（-1）。原子镍只起催化剂的作用。(C)2019年氢能出版有限责任公司。由爱思唯尔有限公司出版。保留所有权利。
Transition metals, including Ni, show good catalytic activity in the hydrogen storage reaction of Mg. In the present paper, first-principles calculation is performed to predict and analyze the hydriding reaction of Ni-incorporated Mg and experimental study is used to verify the accuracy of the forecast. Theoretical studies show that the hydriding reaction of Ni-incorporated Mg is a diffusion-controlled process. With Ni incorporation, the energy barrier of H-2 dissociation is significantly decreased and the diffusion becomes the limiting step. Experimental studies confirm the results of theoretical studies. Besides, the material with Ni incorporation shows excellent activation performance and rapid absorption rates, leading to a high hydrogen content of 4.1 wt% in 60 s under 240 degrees C 3.0 MPa H-2 and a low activation energy of 56.1 kJ mol(-1) versus 0.4 wt% and 73.5 kJ mol(-1) for the material without Ni incorporation. Atomic Ni only plays a role of catalyst. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.