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- W4308381563 abstract "Development of a highly efficient trifunctional electrocatalyst for hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is essential in a variety of energy conversion technologies, such as H 2 -O 2 fuel cell and overall water splitting. However, state-of-the-art electrocatalysts (Pt, Ir, Ru) for these electrochemical reactions suffer from high cost. Therefore, search for novel and cost-effective metal-based catalysts have gained tremendous attention. In this work, we investigated a novel Cd based electrocatalysts as efficient trifunctional electrocatalysts by density functional theory analysis. An in-depth reaction mechanism of CdN 4 C 0 -gra and CdN 0 C 4 -gra structure in acidic conditions had been investigated. After a detailed and systematic analysis by partial densities of states (PDOS) and Gibbs free energy (ΔG) of various modeled catalytic systems, the catalysts system composed of CdN 4 C 0 -gra showed excellent electrocatalytic properties with an overpotential of (ƞ HER = 0.05 V, ƞ OER = 0.48 V, and ƞ ORR = 0.75 V). • The catalytic mechanism of Cd–N–C-doped graphene system for OER, ORR and HER reactions were investigated for the first time. • Catalytic performance of CdN 4 C 0 -gra is better, when Cd is coordinated by four N atoms (Cd-N 4 -C). • In the acidic conditions, water molecules influence the adsorption of OH ⁎ , and improve the catalytic performance. • The over potentials of trifunctional electrocatalysts CdN 4 C 0 -gra in acidic conditions are ƞ HER = 0.05 V, ƞ OER = 0.48 V and ƞ ORR = 0.75 V, respectively." @default.
- W4308381563 created "2022-11-11" @default.
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- W4308381563 date "2023-02-01" @default.
- W4308381563 modified "2023-10-17" @default.
- W4308381563 title "CdN4C0-gra as efficient trifunctional electrocatalyst for the HER, OER and ORR: A density functional theory study" @default.
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- W4308381563 doi "https://doi.org/10.1016/j.apsusc.2022.155580" @default.
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