Study on evaluating and optimizing surface property mechanisms of polyalloy for enhanced OER catalyses via electrodeposited technique coupled with molecular dynamics simulations

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Impact Factor:6.3

DOI number:10.1016/j.apsusc.2024.161528

Journal:Applied Surface Science

Key Words:Polyalloy; Catalytic electrode; Oxygen evolution reaction; Molecular dynamics simulation; Wettability

Abstract:Polyalloy catalysts composed of non-precious metals exhibit considerable potentials for facilitating overall water splitting processes in alkaline environments. However, achieving evaluations and optimizations of surface property mechanisms of polyalloy for enhanced OER catalyses is the key scientific issue that urgently need to be solved. Electrodeposited technique coupled with molecular dynamics simulations (MDS) are the key to breaking through aforementioned bottlenecks. Moreover, accurately predicting selections of non-precious metal elements in these catalysts through molecular dynamics simulations poses a challenging task. Here, three distinct non-precious metal catalysts (i.e. Ni, NiCo, and NiCoFe) were successfully synthesized through a facile one-step electrodeposition approach under a three-electrode system, which were deposited onto carbon sheets. For the sake of evaluating catalytic properties, MDS were utilized to calculate contact angles on ideal surfaces, which were verified by experimental measurements. Furthermore, ternary alloy catalysts (i.e. NiCoFe) exhibited an overpotential of 254 mV at a current density of 10 mA cm2 and exhibited remarkable stability over a prolonged 150-hour testing period. Finally, main findings can further underscore potentials of utilizing electrodeposition to fabricate efficient non-precious metal catalytic electrodes for overall water splitting, as well as the feasibility of indirectly predicting electrocatalytic performances of such cost-effective catalysts via MDS.

Note:中科院二区Top

Co-author:Yuhan Sun,Weicheng Sun,Shuhua Li

First Author:Fankai Zhu

Indexed by:Journal paper

Correspondence Author:Yuqing Wang,Muyao Wu,Junlong Jiao

Document Code:161528

Discipline:Engineering

Document Type:J

Volume:681

ISSN No.:0169-4332

Translation or Not:no

Date of Publication:2024-10-15

Included Journals:SCI、EI

Links to published journals:https://www.sciencedirect.com/science/article/pii/S0169433224022438