Open AccessAb Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice
Author(s) -
William LafargueDitHauret,
Camille Latouche,
Stéphane Jobic
Publication year - 2021
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.0c11203
Subject(s) - dopant , ab initio , transition metal , materials science , ab initio quantum chemistry methods , crystal structure , interstitial defect , lattice (music) , density functional theory , rutile , electronic structure , chemical physics , supercell , doping , condensed matter physics , computational chemistry , crystallography , chemistry , molecule , physics , catalysis , optoelectronics , thunderstorm , biochemistry , organic chemistry , meteorology , acoustics
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