Computational Screening of 2D Materials for Photocatalysis
Cornell University · University of Florida
Abstract
Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and mechanical properties different from their bulk counterparts with potential applications for 2D materials emerging in energy storage and conversion technologies. In this Perspective, we summarize the recent developments in the field of solar water splitting using 2D materials and review a computational screening approach to rapidly and efficiently discover more 2D materials that possess properties suitable for solar water splitting. Computational tools based on density-functional theory can predict the intrinsic properties of potential photocatalyst such as their electronic properties, optical absorbance, and solubility in…
Citation impact
- FWCI
- 25.83
- Percentile
- 100%
- References
- 132
Authors
4Topics & keywords
- Photocatalysis
- Materials science
- Nanotechnology
- Doping
- Density functional theory
- Solar energy
- Water splitting
- Computer science
- Affordable and clean energy