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2 results for “DFT+U”
Supporting data for: A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides
<p>This directory contains all of the finished calculations required for fully analysis of the paper "A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides" by Zhongnan Xu, Jan Rossmeisl, and John R Kitchin. To use this repository, download the supporting information file and run the scripts present in either 'supporting-information.pdf' or 'supporting-information.org'.</p> <p>The is the release of the supporting data before the first submission to the first journal.</p>
DFT+U study of CO2 reduction and CO oxidation on a reconstructed CeO(2-x)(110) facet.
<p>Optimised structures of ceria (110) and reconstructed (110) facets for CO2 reduction and CO oxidation with and without doping in VASP POSCAR format. Vibrational frequencies are given for structures where Gibbs free energies are used in associated publication.</p>
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