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Updated: Jul 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
4f-2p-3d orbital overlap in a metal-organic framework-derived CeO2/CeCo-LDH heterostructure promotes water oxidation
Priyanka Maurya1, Toufik Ansari1, Arindam Indra1
1Department of Chemistry, Indian Institute of Technology (BHU), Varanasi, UP 221005, India. arindam.chy@iitbhu.ac.in.
Abstract:
Herein, we have demonstrated a facile method for the synthesis of CeO2/Ce-Co-LDH heterostructures using zeolitic imidazolate framework-67 as the precursor. The Ce-incorporation in Co-LDH results in 4f-2p-3d orbital overlap to tune the electronic structure whereas the oxygen-deficient CeO2 controls the interface charge transfer. This results in excellent water oxidation activity to attain 500 mA cm-2 current density at 320 overpotential.
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