skip to main content
Idioma:

Engineering the Electronic Structure towards Visible Lights Photocatalysis of CaTiO[sub.3] Perovskites by Cation Co-Doping: A First-Principles Study

Zhang, Qiankai ; Wang, Yang ; Jia, Yonggang ; Yan, Wenchao ; Li, Qinghao ; Zhou, Jun ; Wu, Kai

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20) [Periódico revisado por pares]

MDPI AG

Texto completo disponível

Citações Citado por
  • Título:
    Engineering the Electronic Structure towards Visible Lights Photocatalysis of CaTiO[sub.3] Perovskites by Cation Co-Doping: A First-Principles Study
  • Autor: Zhang, Qiankai ; Wang, Yang ; Jia, Yonggang ; Yan, Wenchao ; Li, Qinghao ; Zhou, Jun ; Wu, Kai
  • Assuntos: Catalysis
  • É parte de: Molecules (Basel, Switzerland), 2023-10, Vol.28 (20)
  • Descrição: Cation-anion co-doping has proven to be an effective method of improving the photocatalytic performances of CaTiO[sub.3] perovskites. In this regard, (La/Ce-N/S) co-doped CaTiO[sub.3] models were investigated for the first time using first-principles calculations based on a supercell of 2 × 2 × 2 with La/Ce concentrations of 0.125, 0.25, and 0.375. The energy band structure, density of states, charge differential density, electron-hole effective masses, optical properties, and the water redox potential were calculated for various models. According to our results, (La-S)-doped CaTiO[sub.3] with a doping ratio of 0.25 (LCOS1-0.25) has superior photocatalytic hydrolysis properties due to the synergistic performances of its narrow band gap, fast carrier mobility, and superb ability to absorb visible light. Apart from the reduction of the band gap, the introduction of intermediate energy levels by La and Ce within the band gap also facilitates the transition of excited electrons from valence to the conduction band. Our calculations and findings provide theoretical insights and solid predictions for discovering CaTiO[sub.3] perovskites with excellent photocatalysis performances.
  • Editor: MDPI AG
  • Idioma: Inglês
Voltar para lista de resultados
Ir para página anteriorAnterior Resultado  3 AvançarIr para próxima página

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.