Technical University of Denmark
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GCE-DFT NEB final and initial states for CO2RR and HER at a MoTe2 edge

posted on 2023-10-19, 09:43 authored by Pernille Pedersen, Hansen, Heine A., Tejs VeggeTejs Vegge, Thomas BligaardThomas Bligaard, Karoliina Honkala, Marko M. Melander

A database containing initial and final Nudged elastic band (NEB) states for CO2 reduction reaction (CO2RR) and Hydrogen Evolution Reaction (HER) on the MoTe2 edge solid-liquid interface calculated using grand canonical (GC) density functional theory (DFT) optimized at three different potentials as presented in the publication "Grand Canonical DFT Investigation of the CO2RR and HER Reaction Mechanisms on MoTe2 Edges"


V-sustain (No. 9455)


ORCID for corresponding depositor