How are transition states modeled in heterogeneous electrocatalysis?
Source abstract
Abstract
Electrocatalysis is a promising technology for clean energy conversion. The prediction of activation energies is essential for reliably modeling electrocatalytic processes. Currently, a compromise is necessary between model complexity (electrochemical potential, electrode/electrolyte interface) and the accuracy of the resulting activation energies. We provide an overview on the approaches and recent advances in methods and models to identify transition states and activation energies in heterogeneous electrocatalysis, covering a large range of methods from model Hamiltonians to fully atomistic descriptions. We also discuss specific examples and highlight the strengths and weaknesses of each approach.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Machine Learning in Materials Science · Electrochemical Analysis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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