Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting
Sungkyunkwan University · Texas A&M University
Abstract
Electrochemical water splitting, which encompasses the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), offers a promising route for sustainable hydrogen production. The development of efficient and cost-effective electrocatalysts is crucial for advancing this technology, especially given the reliance on expensive transition metals, such as Pt and Ir, in traditional catalysts. This review highlights recent advances in the design and optimization of electrocatalysts, focusing on density functional theory (DFT) as a key tool for understanding and improving catalytic performance in the HER and OER. We begin by exploring DFT-based approaches for evaluating catalytic activity under both…
Citation impact
- FWCI
- 15.03
- Percentile
- 100%
- References
- 149
Authors
6Topics & keywords
- Electrocatalyst
- Water splitting
- Oxygen evolution
- Density functional theory
- Catalysis
- Nanotechnology
- Computer science
- Biochemical engineering