범밀도함수론을 이용한 백금, 팔라듐, 니켈, 크롬과 수소반응성 연구

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...

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Published in한국수소 및 신에너지학회 논문집 Vol. 25; no. 3; pp. 234 - 239
Main Authors 김태완(Tae Wan Kim), 박태성(Tae Sung Park), 정연성(Yeon Sung Jung), 강영진(Young Jin Kang), 이택홍(Taeck Hong Lee)
Format Journal Article
LanguageKorean
Published 한국수소및신에너지학회 2014
Subjects
기계공학
전자밀도
Density-functional theory
Hydrogen
촉매활성도
Catalytic activity
수소
수소반응성
Electron density
범밀도함수론
Hydrogen embrittlement
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ISSN1738-7264
2288-7407
DOI10.7316/KHNES.2014.25.3.234

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Summary: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.
Bibliography:KISTI1.1003/JNL.JAKO201420947476186
G704-001444.2014.25.3.013
ISSN:1738-7264
2288-7407
DOI:10.7316/KHNES.2014.25.3.234