Reactant-Induced Dynamic Active Sites on Cu Catalysts during the Water–Gas Shift Reaction

Adsorbates can trigger surface reconstruction on metal surfaces, a common yet highly important phenomenon in heterogeneous catalysis that has not been fully explored. Here, we develop a reliable Cu–C–O machine learning force field (MLFF) with ab initio accuracy, providing insights into the reconstru...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Pengfei Hou (5308403) (author)
مؤلفون آخرون:	Qi Yu (279662) (author), Feng Luo (47640) (author), Jin-Cheng Liu (2563573) (author)
منشور في:	2024
الموضوعات:	Biophysics Biochemistry Cell Biology Computational Biology Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified high catalytic activity elucidates intrinsic activity ab initio accuracy dynamic catalytic process computational catalysis methods identify effective catalysts dynamic catalysis theory trigger surface reconstruction cluster active sites active sites dynamic equilibrium reconstruction mechanism metal catalysis heterogeneous catalysis based catalysts cu surface wgsr ). turnover frequency small clusters quantitatively assess providing insights practical applications microkinetic modeling metal surfaces fully explored findings reveal dpmd ). cu catalysts co atmosphere catalyst surfaces
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Reactant-Induced Dynamic Active Sites on Cu Catalysts during the Water–Gas Shift Reaction

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