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Density Functional Theory Study on the Mechanism for Enhanced Activity of Pd_xNi/C Catalysts

Shen Pei-kang

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Abstract

The PdxNi/C(x = 1-4) catalysts were synthesized by an intermittent microwave method.The structure,morphology,and electro-chemical performance were investigated.The results showed that the performance of the pure Pd for oxygen reduction reaction(ORR) could be improved by doping with Ni.The mechanism was studied by density functional theory(DFT) based on a serial of cluster models.The calculated results showed that the energy levels of HOMO and LUMO of the pure Pd nanoparticles were commonly uplifted by adding Ni atoms into them,and the energy gaps between the two orbitals were shortened.These changes made it easier for passing their electrons to O2 in ORR on PdxNi/C catalysts.The activity centers of cluster are Pd atoms on the surface according to the calculation of Fukui index,which combines with DFT results and Mulliken population analysis.

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What this paper is about

The PdxNi/C(x = 1-4) catalysts were synthesized by an intermittent microwave method.The structure,morphology,and electro-chemical performance were investigated.The results showed that the performance of the pure Pd for oxygen reduction reaction(ORR) could be improved by doping with Ni.The mechanism was studied by density functional theory(DFT) based on a serial of cluster models.The calculated results showed that the energy levels of HOMO and LUMO of the pure Pd nanoparticles were commonly uplifted by adding Ni atoms into them,and the energy gaps between the two orbitals were shortened.These changes made it easier for passing their electrons to O2 in ORR on PdxNi/C catalysts.The activity centers of cluster are Pd atoms on the surface according to the calculation of Fukui index,which combines with DFT results and Mulliken population analysis.

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Available abstract

The PdxNi/C(x = 1-4) catalysts were synthesized by an intermittent microwave method.The structure,morphology,and electro-chemical performance were investigated.The results showed that the performance of the pure Pd for oxygen reduction reaction(ORR) could be improved by doping with Ni.The mechanism was studied by density functional theory(DFT) based on a serial of cluster models.The calculated results showed that the energy levels of HOMO and LUMO of the pure Pd nanoparticles were commonly uplifted by adding Ni atoms into them,and the energy gaps between the two orbitals were shortened.These changes made it easier for passing their electrons to O2 in ORR on PdxNi/C catalysts.The activity centers of cluster are Pd atoms on the surface according to the calculation of Fukui index,which combines with DFT results and Mulliken population analysis.

Key concepts: Density functional theory, Mulliken population analysis, Catalysis, Cluster (spacecraft), HOMO/LUMO, Atomic orbital, Population, Physical chemistry

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