Journal
CELL REPORTS PHYSICAL SCIENCE
Volume 3, Issue 6, Pages -Publisher
CELL PRESS
DOI: 10.1016/j.xcrp.2022.100910
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Funding
- National Natural Science Foundation of China [22003048, U1866203]
- KU Leuven Research Council [C14/18/073]
- European Union [955650]
- CALIPSOplus [730872]
- Research Foundation Flanders (FWO)
- Flemish Government-department EWI
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)
- Xi'an Jiaotong University via the Young Talent Support Plan.
- Marie Curie Actions (MSCA) [955650] Funding Source: Marie Curie Actions (MSCA)
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Designing efficient bifunctional catalysts for overall water splitting is important for generating hydrogen. This study provides an atomistic-level understanding of the mechanism mediated by C-60-supported vanadium single atoms, revealing the reaction pathways and key intermediates involved. The study also highlights the role of C-60 support in facilitating the reaction and its unique electron donating/accepting ability.
Designing efficient bifunctional catalysts that can catalyze overall water splitting to generate hydrogen-an attractive, environmentally friendly and renewable energy carrier-is tremendously important to combat the global warming and energy crisis. Here, we report an atomistic-level understanding of the overall water splitting mechanism, 2H(2)O -> 2H(2) + O-2, mediated by C-60-supported vanadium single atoms. Detailed reaction pathways are calculated, and key intermediates with nominal chemical formulas of C60V+(H2O)(2) and C60V+O2 are characterized by infrared spectroscopy. When mediated by an isolated V+, the overall water splitting reaction stops due to geometric restrictions with end product V+(OH)(2) or V+O(H2O), whereas it can proceed to complete a catalytic cycle in the presence of the C-60-support. Our analyses reveal that the vanadium center undergoes several formal oxidation state changes resulting from the unique electron donating/accepting ability of the C60-support, acting as an electron sponge, additional to its role in facilitating the hydrogen transfer.
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