Rational Design of Cost-Effective Metal-Doped ZrO_(2)for Oxygen Evolution Reaction  

作　　者：Yuefeng Zhang Tianyi Wang Liang Mei Ruijie Yang Weiwei Guo Hao Li Zhiyuan Zeng 

机构地区：[1]Department of Materials Science and Engineering,and State Key Laboratory of Marine Pollution,City University of Hong Kong,83 Tat Chee Avenue,Kowloon 999077,Hong Kong,People’s Republic of China [2]Advanced Institute for Materials Research(WPI‑AIMR),Tohoku University,Sendai 980‑8577,Japan [3]Shenzhen Research Institute,City University of Hong Kong,Shenzhen 518057,People’s Republic of China [4]Shanxi Supercomputing Center,Lvliang 033000,Shanxi,People’s Republic of China

出　　处：《Nano-Micro Letters》2024年第9期385-396,共12页纳微快报（英文版）

基　　金：the funding support from the Research Grants Council of the Hong Kong Special Administrative Region,China[Project No.CityU11308923];the Basic Research Project from Shenzhen Science and Technology Innovation Committee in Shenzhen,China(No.JCYJ20210324134012034);the Applied Research Grant of City University of Hong Kong(project No.of 9667247);Chow Sang Sang Group Research Fund of City University of Hong Kong(project No.9229123);the funding supported by the Seed Collaborative Research Fund Scheme of State Key Laboratory of Marine Pollution which receives regular research funding from Innovation and Technology Commission(ITC)of the Hong Kong SAR Government;the JSPS KAKENHI(No.JP23K13703 and JP23KF0102);the high-level science and technology talents project of Lvliang City(No.2022RC07);foundation of Shanxi supercomputing center of China(No.11sxsc202301).

摘　　要：The design of cost-effective electrocatalysts is an open challenging for oxygen evolution reaction(OER)due to the“stable-oractive”dilemma.Zirconium dioxide(ZrO_(2)),a versatile and low-cost material that can be stable under OER operating conditions,exhibits inherently poor OER activity from experimental observations.Herein,we doped a series of metal elements to regulate the ZrO_(2)catalytic activity in OER via spin-polarized density functional theory calculations with van der Waals interactions.Microkinetic modeling as a function of the OER activity descriptor(G_(O*)-G_(HO*))displays that 16 metal dopants enable to enhance OER activities over a thermodynamically stable ZrO_(2)surface,among which Fe and Rh(in the form of single-atom dopant)reach the volcano peak(i.e.the optimal activity of OER under the potential of interest),indicating excellent OER performance.Free energy diagram calculations,density of states,and ab initio molecular dynamics simulations further showed that Fe and Rh are the effective dopants for ZrO_(2),leading to low OER overpotential,high conductivity,and good stability.Considering cost-effectiveness,single-atom Fe doped ZrO_(2)emerged as the most promising catalyst for OER.This finding offers a valuable perspective and reference for experimental researchers to design cost-effective catalysts for the industrial-scale OER production.

关 键 词：Oxygen evolution reaction Metal oxide ELECTROCATALYSIS Surface Pourbaix analysis DOPING 

分 类 号：O643.36[理学—物理化学]