Prediction of new stable structure, promising electronic and thermodynamic properties of MoS3: Ab initio calculations
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- 作者：Yong Pana ; panyong10@mails.jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Weiming Guanb
- 关键词：Hydrogen storage material ; MoS3 ; Structure ; Physical properties ; Thermodynamic properties
- 刊名：Journal of Power Sources
- 出版年：2016
- 出版时间：1 September 2016
- 年：2016
- 卷：325
- 期：Complete
- 页码：246-251
- 全文大小：1675 K
文摘
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The structure of MoS3 is predicted by first-principles approach.
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MoS3 shows a degree of metallic behavior in comparison with MoS2.
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Thermodynamic properties of MoS3 are estimated.
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High pressure results in structural transition for MoS3.