Theoretical study of the surface structure, morphology, and photocatalytic activity of Ag2O

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Details
  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Computational Chemistry
  • Keywords: Density Functional Theory; Structure-activity relationships; Photocatalysis;

Authors:

  • 1 Universidade Federal de São Carlos
  • 2 Universidade do Estado de Minas Gerais
  • 3 Universidade Estadual de Ponta Grossa
  • 4 Universitat Jaume I

Theoretical study of the surface structure, morphology, and photocatalytic activity of Ag2O

Marisa Carvalho de Oliveira

Universidade Federal de São Carlos

Abstract

• A deep analysis of surface structure, native point defects, and the photocatalytic activity of Ag2O is presented.
• The shape-dependent photocatalytic properties were clarified.
• Fundamental and excited states were considered to describe the photo-induced mechanism.
• A theoretical protocol is proposed to design highly efficient photocatalysts.

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