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Updated: Sep 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Electrocatalytic oxidation of water by the immobilized [CuII(l-ala)(Phen)(H2O)]+ complex on a self-assembled NCS-
Abhinandan Mahanta1, Koushik Barman1, Sk Jasimuddin1
1Department of Chemistry, Assam University Silchar Assam-788011 India sk.jasimuddin@aus.ac.in.
Abstract:
Copper(ii) complex [CuII(l-ala)(Phen)(H2O)]+ (l-ala = l-phenylalanine, phen = phenanthroline) was immobilized over a self-assembled NCS- modified gold electrode for the electrocatalytic oxidation of water. This surface anchored molecular complex can catalyze water oxidation reaction at a remarkably low overpotential of 327 mV with a current density of 0.5 mA cm-2 at neutral pH.
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