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论文类型：期刊论文

发表时间：2016-04-27

发表刊物：INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

收录刊物：SCIE、EI

卷号：41

期号：15

页面范围：6387-6393

ISSN号：0360-3199

关键字：First-principles calculations; Hydrogen storage; Diffusion; Vacancies

摘要：First-principles calculations have been performed to study hydrogen incorporation into the MAX phase Ti3AlC2. It is found that H atoms are thermally favorable to be incorporated into the interstitial sites of Ti-Al layers in stoichiometric Ti3AlC2. Only when C vacancies exist, H atoms can be incorporated into Ti-C layers. In Ti-Al layers, the hexagonal interstitial site (I-hexa) consisting of three Al atoms and two Ti atoms, the tetrahedral interstitial site (L-tetr-2) consisting of one Al atom and three Ti atoms, and the octahedral interstitial site (I-oct-3) consisting of three Ti atoms and three Al atoms are all possible sites for H incorporation. Among them, I-tetr-2 is the most stable one, followed by I-oct-3 and the last one is I-hexa sites. The linear synchronous transit optimization study shows that the diffusion of H in the Ti-Al layers is feasible which could be helpful for the continuous insertion and the following extraction of H in Ti3AlC2. Copyright (C) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.