Journal article
Theoretical calculations on layered perovskites: implications for photocatalysis
Complex metals, v 1(1)
31 Dec 2014
Abstract
The application of first-principles calculations to the study of layered perovskites is reviewed here, with an emphasis on properties relevant to the use of these materials in photocatalysis. First, the accuracies of the theoretical methods in common use for the study of layered perovskites are compared. The main body of the article then reviews studies of the bulk atomic and electronic structures of pure and doped perovskites; first-principles thermodynamics studies; studies of surfaces and studies of adsorption on surfaces.
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Details
- Title
- Theoretical calculations on layered perovskites: implications for photocatalysis
- Creators
- Xiang Liu - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Complex metals, v 1(1)
- Publisher
- Taylor & Francis
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Other Identifier
- 991019222781004721