DFT+U structures of SACs for HER

Published: 16 February 2022| Version 1 | DOI: 10.17632/jvwf8v2tgb.1
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Description

The present tar.gz files contain the optimized structures of TM bound to N-doped graphene and to a Carbon double vacancy in graphene, TM@4N-Gr.tar.gz, and TM@DV-Gr.tar.gz, respectively.

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Institutions

University of Milano–Bicocca

Departments

Department of Materials Science

Categories

DFT Method Development

Additional Metadata for University of Milano - Bicocca

LanguageEnglish
Date the data was collected2022-02-16T00:00:00.000Z
UniMiB Research CentresBicocca Training & Development Centre
ERC KeywordsPE4_13 Theoretical and computational chemistry, PE4_1 Physical chemistry
SSD ClassificationCHIM/03 - CHIMICA GENERALE ED INORGANICA

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