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 in | 한국수소 및 신에너지학회 논문집 Vol. 25; no. 3; pp. 234 - 239 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | Korean |
| Published |
한국수소및신에너지학회
2014
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1738-7264 2288-7407 |
| DOI | 10.7316/KHNES.2014.25.3.234 |
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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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| AbstractList | 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 timeand 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 stronglocalization of electron, implying anti hydrogen embrittlement behaviors. KCI Citation Count: 1 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. |
| Author | 김태완(Tae Wan Kim) 강영진(Young Jin Kang) 이택홍(Taeck Hong Lee) 박태성(Tae Sung Park) 정연성(Yeon Sung Jung) |
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| DocumentTitleAlternate | Dynamics Study with DFT(Density Functional Theory) Calculation for Metal with a few Peripheral Electrons |
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| Keywords | 전자밀도 Density-functional theory Hydrogen 촉매활성도 Catalytic activity 수소 수소반응성 Electron density 범밀도함수론 Hydrogen embrittlement |
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| Snippet | 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... 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... |
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| Title | 범밀도함수론을 이용한 백금, 팔라듐, 니켈, 크롬과 수소반응성 연구 |
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