期刊
PHYSICAL REVIEW LETTERS
卷 117, 期 27, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.117.276001
关键词
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资金
- Deutsche Forschungsgemeinschaft [STE 2438/1-1]
- state of Bavaria via the Solar technologies go hybrid initiative
We explicitly calculate the free-energy barrier for the initial proton abstraction in the water splitting reaction at rutile TiO2(110) through ab initio molecular dynamics. Combining solid-state embedding, an energy based reaction coordinate and state-of-the-art free-energy reconstruction techniques renders the calculation tractable at the hybrid density-functional theory level. The obtained free-energy barrier of approximately 0.2 eV, depending slightly on the orientation of the first acceptor water molecule, suggests a hindered reaction on the pristine rutile surface.
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