【摘 要】
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Formic acid has been an alternative chemical for hydrogen storage and direct liquid fuel cell.Noble metals can help formic acid dehydrogenation reaction in
【机 构】
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Shanghai Key Laboratory of Molecular Catalysis and Innovative Material,Department of Chemistry,Fudan
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Formic acid has been an alternative chemical for hydrogen storage and direct liquid fuel cell.Noble metals can help formic acid dehydrogenation reaction in near ambient temperatures.For noble metal nanoparticles,the size of the cluster is a main factor that related to activity.Here we consider a simplest model where only one Palladium atom occurs as catalysts and calculate it with high grade method to establish a basic understanding.Furthermore,variety kinds of DFT methods are used to describe the energy barrier,which shows the performance of different DFT methods.Calculation results show that single Palladium atom is not a good catalyst for formic acid dehydrogenation.
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