Study on the Performance of Metal Organic Framework Materials as Anode Catalysts for Ammonia Fuel Cells
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.
metal organic framework materialsammonia fuel cellssingle atom catalystdensity functional theory
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