ScN_(x)C_(4-x)掺杂石墨烯酸性及碱性析氢反应活性研究  

Activities of ScN_(x)C_(4-x) Doped Graphene towards Hydrogen Evolution Reaction in Acidic and Alkaline Media

作　　者：徐先燕 祝雁 饶怡琳 叶佳红 杨琦 Xu Xianyan;Zhu Yan;Rao Yilin;Ye Jiahong;Yang Qi(Shaoguan University,Shaoguan 512005,China)

机构地区：[1]韶关学院,广东韶关512005

出　　处：《广东化工》2024年第22期8-11,共4页Guangdong Chemical Industry

基　　金：2023年度韶关市社会发展科技协同创新体系建设项目(230913098043682);韶关学院2022年度大学生创新创业训练计划项目(94);韶关学院2024年校级课程思政建设项目(71)。

摘　　要：高效析氢反应电催化剂的开发对氢能源的推广应用、缓解能源危机和环境问题具有重要意义。本文通过理论计算探究了ScN_(x)C_(4-x)掺杂石墨烯体系的酸性和碱性HER活性。研究发现ScN_(3)C_(1)、ScN_(4)因ΔGH*较接近于0,有望成为具有较高的酸性HER活性的电催化剂。水解离反应自由能ΔGdiss为正的ScN_(1)C_(3)、ScN_(2)C_(2-b)、ScN_(2)C_(2-c)、ScN_(4)受阻于室温下水不能自发分解,不具备碱性析氢活性。ScC_(4)、ScN_(2)C_(2-a)因强的氢吸附而碱性析氢受阻,但ScN_(3)C_(1)因对氢和羟基的恰当吸附及较低的水解离动力学能垒,有一种优异的碱性析氢电催化剂。The development of efficient hydrogen evolution reaction electrocatalysts is of great significance for hydrogen energy,as well as for alleviating energy crises and environmental issues.According to the theoretical calculations,the catalytic performance of ScN_xC_(4-x)-doped graphene in the hydrogen evolution reaction(HER) has been evaluated under both acidic and alkaline conditions.The results indicate that ScN_(3)C_(1) and ScN_(4),with ΔGH* values near zero,are promising electrocatalysts for the HER in acidic media.ScN_1C_(3),ScN_(2)C_(2-b),ScN_(2)C_(2-c),and ScN_(4) exhibit positive ΔGdiss values,impeding spontaneous water decomposition at ambient temperatures and limiting their HER activity in alkaline media.ScC_(4) and ScN_(2)C_(2-a) also face HER challenges in alkaline conditions due to strong hydrogen adsorption.However,ScN_(3)C_(1) stands out with balanced hydrogen and hydroxyl adsorption and a low kinetic barrier for water dissociation,making it a potential excellent electrocatalyst for alkaline HER.

关 键 词：析氢反应 电催化剂 ScN_(x)C_(4-x)掺杂石墨烯 密度泛函理论 

分 类 号：O561[理学—原子与分子物理] O643.12[理学—物理]