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constant potential DFT

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3 results in Keywords: constant potential DFT

Physical Chemistry

Adiabatic versus Non-Adiabatic Electron Transfer at 2D Electrode Materials

Dan-Qing Liu, Minkyung Kang, David Perry, Chang-Hui Chen, Geoff West, Xue Xia, Zachary P.L. Laker, Neil R. Wilson, Marko Melander, Reinhard Maurer, Patrick R. Unwin

Version 2 posted 26 May 2021

739

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Coadsorption of NRR and HER intermediates determines the performance of Ru-N4 towards electrocatalytic N2 reduction

Tongwei Wu, Marko Melander, Karoliina Honkala

Version 2 posted 28 January 2022

584

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Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version 3 posted 17 January 2023

595

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