The thermodynamics and electronic structure analysis of P-doped spinel Co 3 O 4

The thermodynamics of phosphorus (P) doping to spinel Co O , 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...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-02, Vol.23 (5), p.3588-3594
Hauptverfasser:	Xiong, Lixin, Ni, Dixing, Xiong, Wan, Wang, Hewen, Ouyang, Chuying
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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