Atomic scale simulations of heterogeneous electrocatalysis: recent advances
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DOI: 10.1080/23746149.2017.1308230
Abstract: Graphical Abstract Abstract The methodology for atomic scale calculations of electrocatalysis in order to identify mechanisms and estimate reaction rates is reviewed. These include: (1) the application of an external electrical field or potential in… read more here.
Keywords: simulations heterogeneous; electrocatalysis recent; scale simulations; atomic scale ... See more keywords
First-Principles Modeling in Heterogeneous Electrocatalysis
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DOI: 10.3390/catal8100424
Abstract: The last decade has witnessed tremendous progress in the development of computer simulation based on quantum mechanical description of the interactions between electrons and between electrons and atomic nuclei with electrode potentials taken into account–promoting… read more here.
Keywords: development; principles modeling; modeling heterogeneous; electrode ... See more keywords