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
孟宇菲 1胡学敏 1杨澜 1叶原丰 1张峰君 2丁开宁3
作者信息
- 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
- 折叠
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(△GH*)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.
Abstract
Developing hydrogen evolution reaction(HER)catalyst with high activity is essential for satisfying the fu-ture large-scale hydrogen energy requirements.Considering unique advantages of two-dimensional materials and a-tomic 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Key words
hydrogen evolution reaction/antimony carbide monolayer/transition-metal single atom/density functional theory引用本文复制引用
基金项目
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)
出版年
2024
NETL
NSTL
万方数据