Title: Supporting data for: A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides

Type Dataset Zhongnan Xu, Jan Rossmeisl, John R. Kitchin (2014): Supporting data for: A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides. Zenodo. Dataset. https://zenodo.org/record/12635

Authors: Zhongnan Xu (Carnegie Mellon University) ; Jan Rossmeisl (Technical University of Denmark) ; John R. Kitchin (Carnegie Mellon University) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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'.

The is the release of the supporting data before the first submission to the first journal.

More information

• DOI: 10.5281/zenodo.12635

Subjects

• density functional theory, oxygen evolution, scaling relationships, linear response U

Dates

• Publication date: 2014
• Issued: November 10, 2014

Rights

• https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

Relateditems