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- W3037959225 endingPage "9949" @default.
- W3037959225 startingPage "9937" @default.
- W3037959225 abstract "Electro-catalysis is expected to be a promising clean alternative for energy conversion, and the search for effective and stable electro-catalysts is fundamental. Theoretical calculations play an important role in the rational design and optimization of the performance of electro-catalysts by revealing active sites for reactions and corresponding reaction mechanisms. However, the simulation of electrochemical processes under realistic conditions, for instance, electrode-electrolyte interface structures and the dynamic movement of species around the interface, is still limited. In this review, we summarize advances in theoretical methods and models for the description of thermodynamics and kinetics in electro-catalysis, including solvent effects, externally applied potentials, and many-body interactions. Multiple innovative methods and models are covered with specific examples, and the scope for future development is discussed." @default.
- W3037959225 created "2020-07-02" @default.
- W3037959225 creator A5007388482 @default.
- W3037959225 creator A5020585562 @default.
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- W3037959225 creator A5069045234 @default.
- W3037959225 creator A5069771802 @default.
- W3037959225 creator A5073327563 @default.
- W3037959225 creator A5073415244 @default.
- W3037959225 date "2020-08-27" @default.
- W3037959225 modified "2023-10-15" @default.
- W3037959225 title "Perspective on theoretical methods and modeling relating to electro-catalysis processes." @default.
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