用于析氢反应的单层SbC负载过渡金属单原子催化剂设计  

Design of single metal atoms supported on SbC monolayer as promising electrochemical hydrogen evolution catalysts

作　　者：孟宇菲 胡学敏 杨澜 叶原丰[1] 张峰君 丁开宁 MENG Yufei;HU Xuemin;YANG Lan;YE Yuanfeng;ZHANG Fengjun;DING Kaining(School of Material Engineering,Jinling Institute of Technology,Nanjing 211169,Jiangsu,China;Anhui Province International Research Center on Advanced Building Materials,Hefei 230601,Anhui,China;College of Chemistry,Fuzhou University,Fuzhou 350108,Fujian,China)

机构地区：[1]金陵科技学院材料工程学院,江苏南京211169 [2]安徽省先进建筑材料国际联合研究中心,安徽合肥230009 [3]福州大学化学学院,福建福州350108

出　　处：《金属功能材料》2024年第4期42-48,共7页Metallic Functional Materials

基　　金：国家自然科学基金(52202247);江苏省大学生创新创业项目(202313573105Y);安徽省先进建筑材料国际联合研究中心开放课题(JZCL2205KF);金陵科技学院科研启动项目(JIT-B-202120)。

摘　　要：开发高效的电催化剂用于析氢反应(HER)对于满足未来大规模氢能需求具有重大意义。鉴于二维材料和单金属原子独特的结构优势,基于密度泛函理论方法,研究了10种不同过渡金属负载在单层碳化锑(SbC)上的HER活性。结果表明,Ir-SbC不仅热力学稳定,且吸附氢中间体后的吉布斯自由能值(ΔG_(H*))最优(仅为-0.016 eV),非常接近于0;进一步分析H-Ir-SbC的态密度和差分电荷密度发现,在-5到0 eV能量区间内,Ir和H之间发生了峰的交叠,说明它们存在键合相互作用和电荷转移,预示着Ir-SbC是一种潜在的有望替代铂等贵金属的HER催化剂。Developing hydrogen evolution reaction(HER) catalyst with high activity is essential for satisfying the future large-scale hydrogen energy requirements.Considering unique advantages of two-dimensional materials and atomic transition metals,using density functional theory calculation,the HER on 10 different single transition metals supported on antimony carbide monolayer(SbC) has been investigated.The results show that Ir-SbC with good thermal stability has the most optimal value(-0.016 eV).of Gibbs free adsorption energy for H atom,which is very close to 0.Moreover,the density of states and charge density difference analysis of H-Ir-SbC reveals that,Ir and H peaks overlap between the energy interval from-5 to 0 eV,indicating the existence of bonding interactions and charge transfer.The above findings suggest that Ir-SbC is a promising HER catalyst to replace precious metals such as Pt.

关 键 词：析氢反应 碳化锑单层 过渡金属单原子 密度泛函理论 

分 类 号：TQ426[化学工程] TQ116.2