Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 135, Issue 7, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-016-1915-8
Keywords
Water splitting; Density functional theory (DFT); Nickel oxides; Oxygen evolution reaction (OER); Oxyhydroxide
Categories
Funding
- Morantz Energy Research Fund
- Nancy and Stephen Grand Technion Energy Program
- I-CORE Program of the Planning and Budgeting Committee
- Israel Science Foundation [152/11]
- COST Action [IC1208]
- Marsilio Ficino Fellowship of the Solar Fuels I-CORE
- Israel Ministry of Aliyah and Immigrant Absorption
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Nickel oxyhydroxide (NiOOH) is considered to be one of the best-known catalysts for the water oxidation reaction. Recently, progress has been made in pushing the limits of water splitting efficiency by incorporating NiOOH in photo-electrochemical cell architectures. Despite these cutting-edge advances, some basic questions have yet been fully answered. This perspective highlights the three most critical questions that are considered to be the very first step for any theoretical investigation. We suggest possible ways to answer these questions from a theoretician's perspective. Progress toward this direction is expected to shed light on the origin of NiOOH's success.
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