4.6 Article

The thermodynamics and electronic structure analysis of P-doped spinel Co3O4

期刊

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 5, 页码 3588-3594

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp05284a

关键词

-

资金

  1. Natural Science Foundation of China (NSFC) [51962010]

向作者/读者索取更多资源

The thermodynamics of phosphorus (P) doping to spinel Co3O4 were studied using first principles calculations, revealing a strong preference for P atoms to occupy Co sites over O sites. Electronic structure analysis showed that P doping brings excess electrons to the system, enhancing its electrochemical and catalytic performance.
The thermodynamics of phosphorus (P) doping to spinel Co3O4, for both bulk cases and (100) and (110) surface cases, is studied using first principles calculations. The doping energies of the P atom at different doping sites are carefully calculated and compared. It is shown that P doping at Co sites, at either tetrahedral or octahedral sites, is energetically favorable, while P doping and replacing O atoms are energetically unfavorable. The doping energy difference is large enough to conclude that P doping has a very strong preference to take the Co sites, rather than the O sites in spinel Co3O4. Even when O-vacancy is available, P doping and taking the O-vacancy site is thermodynamically unfavorable. The physical/chemical mechanism behind this phenomenon is carefully analyzed. Electronic structure analysis shows that P doping and replacing the Co atom brings excess electrons to the Co3O4 system, which is beneficial to enhance the electrochemical and catalytic performance of the spinel Co3O4. Our results clarified the misleading results of P doping and replacing O atoms in spinel Co3O4 reported in the literature.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据