DFT-assisted rational design of CoM_(x)P/CC(M=Fe,Mn,and Ni) as efficient electrocatalyst for wide pH range hydrogen evolution and oxygen evolution
作者机构：School of Materials EngineeringShanghai University of Engineering ScienceShanghai 201620China
出 版 物：《Nano Research》 (纳米研究（英文版）)
年 卷 期：2022年第15卷第10期
页 面：8897-8907页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
基 金：supported by the National Key Research and Development Program of China(No.2019YFB1311605) the National Natural Science Foundation of China(No.21703137) the Shanghai Sailing Program(No.20YF1416100)
主 题：bimetallic phosphide pH-universal hydrogen evolution reaction(HER) oxygen evolution reaction(OER) zero-dimensional(0D)/two-dimensional(2D) first-principle calculations
摘 要：Rational design of highly active transition-metal phosphides for electrocatalyzing overall water splitting in a wide pH range assisted by first-principle calculations can efficiently save the developing cost and hence is quite *** the guidance of density-functional theory(DFT)calculations that the introduction of dopants(Fe,Mn,and Ni)into CoP could promote the hydrogen evolution reaction(HER)performances,a series of binder-free CoM_(x)P/carbon cloth(CC;M=Fe,Mn,and Ni;x=0,0.05,0.2,0.5,and 1)were *** experimental measurements and DFT calculations confirm the electronic modulation of *** calculations further reveal that the modulated electronic structure promotes the electronic conductivity,favors the adsorption of key species,and consequently promotes the electrochemical *** predicted,the bimetallic phosphides demonstrate excellent HER performances in alkaline,acidic,and alkaline simulated seawater solutions and also deliver excellent oxygen evolution reaction(OER)performances,overwhelming the commercial RuO_(2).Benefiting from the modulated electronic structure and the hierarchical structure with massive CoFe0.05P zero-dimensional(0D)quantum dots anchored on two-dimensional(2D)N-doped porous carbon,CoFe0.05P delivered the best HER in four kinds of electrolytes(ƞ10 of 73 mV in an alkaline simulated seawater solution)and OER in two kinds of electrolytes(ƞ10 of 264 mV in an alkaline solution)with excellent stability of 45 h in the alkaline *** assembled CoFe0.05P/CC//CoFe0.05P/CC with the electrodes folded by 180°can still maintain a low cell potential of 1.62 V at 10 mA·cm^(−2).This work proves the feasibility of the reported rational design strategy of developing efficient electrocatalysts for overall water splitting in a wide pH range.
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