基于金属有机框架的氨燃料电池阳极材料的设计与特性研究  

Study on the Performance of Metal Organic Framework Materials as Anode Catalysts for Ammonia Fuel Cells

作　　者：陈丰君 王伟慧 冯振 苏光 丁海 CHEN Fengjun;WANG Weihui;FENG Zhen;SU Guang;DING Hai(School of Materials Science and Engineering,Henan Institute of Technology,Xinxiang 453003,China;School of Science,Henan Institute of Technology,Xinxiang 453003,China;School of Chemistry and Chemical Engineering,Henan Normal University,Xinxiang 453007,China;Xinxiang Green Casting Engineering Technology Research Center,Xinxiang 453003,China)

机构地区：[1]河南工学院材料科学与工程学院,河南新乡453003 [2]河南工学院理学部,河南新乡453003 [3]河南师范大学化学化工学院,河南新乡453007 [4]新乡市绿色铸造工程技术研究中心,河南新乡453003

出　　处：《河南工学院学报》2024年第6期31-38,共8页Journal of Henan Institute of Technology

基　　金：河南省青年自然科学基金(232300420365),河南省高等学校重点科研项目(24B140002),河南省科技攻关项目(242102321162)。

摘　　要：氨是一种无碳的富氢化合物,比氢更易储存和运输,弥补了氢作为燃料的不足,应用于燃料电池中具有非常大的潜力。金属有机框架(MOF)由过渡金属(TM)节点和有机配体组成,作为单原子催化剂具有广阔的应用前景。利用密度泛函理论计算设计了一种新的过渡金属有机框架材料TM-O-MOF,通过研究三种金属有机框架材料(TM=Cr、Mo、W)的分子动力学特性和态密度,确认了三种材料的热力学稳定性。分析了三种材料用作氨燃料电池阳极催化剂催化反应的各个步骤的自由能变化,结果表明,Cr-O-MOF的限制电位最小,W-O-MOF对氨分子的吸附能力差,Mo-O-MOF上氮气不能自发脱附,Cr-O-MOF为最合适的阳极催化剂材料。Ammonia is a carbon free hydrogen rich compound that is easier to store and transport than hydrogen,making up for the shortcomings of hydrogen as a fuel.It has great potential for application in fuel cells.Metal organic frameworks(MOFs)are composed of transition metal(TM)nodes and organic ligands,and have broad application prospects as single atom catalysts.This article uses density functional theory to calculate and design a new transition metal organic framework material TM-O-MOF.By studying the molecular dynamics and density of states of three metal organic framework materials(TM=Cr,Mo,W),the thermodynamic stability of the three materials was confirmed.The free energy changes at each step of the catalytic reaction were analyzed when three materials were used as anode catalysts for ammonia fuel cells.The results showed that the limiting potential of Cr-O-MOF was the smallest.Moreover,W-O-MOF has poor adsorption capacity for ammonia molecules,and nitrogen cannot spontaneously desorb from Mo-O-MOF.Cr-O-MOF is the most suitable anode catalyst material.

关 键 词：氨燃料电池 金属有机框架材料 单原子催化剂 密度泛函理论 

分 类 号：TK91[动力工程及工程热物理]