Transactions of the Korean hydrogen and new energy society (한국수소및신에너지학회논문집)

The Korean Hydrogen and New Energy Society (한국수소및신에너지학회)
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Dynamics Study with DFT(Density Functional Theory) Calculation for Metal with a few Peripheral Electrons

범밀도함수론을 이용한 백금, 팔라듐, 니켈, 크롬과 수소반응성 연구

  • Received : 2014.05.26
  • Accepted : 2014.06.30
  • Published : 2014.06.30
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Abstract

To study catalytic activity and hydrogen embrittlement of Pd, Pt, Ni, and Cr in fuel cell electrode, we used density-functional theory. The calculation tools based electron density give much shorter calculation time and cheap costs. Maximum of bond overlap populations of each metal are 0.6539eV for Pd-H, 0.6711eV for Pt-H, 0.6323eV for Ni-H, 0.6152eV for Cr-H. Electron density of Cr has strongest in related metals, which shows strong localization of electron, implying anti hydrogen embrittlement behaviors.

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