Strengthening absorption ability of Co–N–C as efficient bifunctional oxygen catalyst by modulating the d band center using MoC

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Number of pages11
Journal / PublicationGreen Energy and Environment
Online published21 May 2021
Publication statusOnline published - 21 May 2021



Co–N–C is a promising oxygen electrochemical catalyst due to its high stability and good durability. However, due to the limited adsorption ability improvement for oxygen-containing intermediates, it usually exhibits inadequate catalytic activity with 2-electron pathway and high selectivity of hydrogen peroxide. Herein, the adsorption of Co–N–C to these intermediates is modulated by constructing heterostructures using transition metals and their derivatives based on d-band theory. The heterostructured nanobelts with MoC core and pomegranate-like carbon shell consisting of Co nanoparticles and N dopant (MoC/Co–N–C) are engineered to successfully modulate the d band center of active Co–N–C sites, resulting in a remarkably enhanced electrocatalysis performance. The optimally performing MoC/Co–N–C exhibits outstanding bi-catalytic activity and stability for the oxygen electrochemistry, featuring a high wave-half potential of 0.865 V for the oxygen reduction reaction (ORR) and low overpotential of 370 mV for the oxygen evolution reaction (OER) at 10 mA cm−2. The zinc air batteries with the MoC/Co–N–C catalyst demonstrate a large power density of 180 mW cm−2 and a long cycling lifespan (2000 cycles). The density functional theory calculations with Hubbard correction (DFT + U) reveal the electron transferring from Co to Mo atoms that effectively modulate the d band center of the active Co sites and achieve optimum adsorption ability with “single site double adsorption” mode.

Research Area(s)

  • Bifunctional oxygen catalysts, D band theory, Enhanced synergistic effect, Pomegranate-like shell, Rechargeable zinc air battery

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