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Activity‐Stability Volcano Plots for Material Optimization in Electrocatalysis
Author(s) -
Exner Kai S.
Publication year - 2019
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201900500
Subject(s) - overpotential , electrocatalyst , volcano , stability (learning theory) , ab initio , ab initio quantum chemistry methods , materials science , electrode , chemistry , computer science , geology , electrochemistry , geochemistry , machine learning , organic chemistry , molecule
Abstract In the last two decades, research in electrocatalysis has been spurred by theoretical calculations and predictions based on the concept of ab initio thermodynamics, which has become a valuable tool for computational researchers in material screening. These investigations most commonly result into the construction of activity‐based volcano plots in order to predict potential electrocatalysts for the application in practice. However, the prototypical activity‐based volcano concept neither captures the influence of the applied overpotential on the activity nor the stability of electrode surfaces. Herein, the well‐established volcano approach is expanded by constructing activity‐stability volcano plots, which, beside the activity, also enclose the stability and the applied overpotential into the analysis.