Korean Journal of Metals and Materials (대한금속재료학회지)

The Korean Institute of Metals and Materials (대한금속재료학회)
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Ab-initio Study of Hydrogen Permeation though Palladium Membrane

팔라듐 얇은 막의 수소 투과에 대한 제일 원리 계산

  • Cha, Pil-Ryung (School of Advanced Materials Engineering, Kookmin University) ;
  • Kim, Jin-You (School of Advanced Materials Engineering, Kookmin University) ;
  • Seok, Hyun-Kwang (Advanced Metals Research Center, Korea Institute of Science and Technology) ;
  • Kim, Yu Chan (Advanced Metals Research Center, Korea Institute of Science and Technology)
  • 차필령 (국민대학교 신소재공학부) ;
  • 김진유 (국민대학교 신소재공학부) ;
  • 석현광 (한국과학기술연구원 신금속재료연구센터) ;
  • 김유찬 (한국과학기술연구원 신금속재료연구센터)
  • Received : 2008.01.07
  • Published : 2008.05.22
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Abstract

Hydrogen permeation through dense palladium-based membranes has attracted the attention of many scientists largely due to their unmatched potential as hydrogen-selective membranes for membrane reactor applications. Although it is well known that the permeation mechanism of hydrogen through Pd involves various processes such as dissociative adsorption, transitions to and from the bulk Pd, diffusion within Pd, and recombinative desorption, it is still unclear which process mainly limits hydrogen permeation at a given temperature and hydrogen partial pressure. In this study, we report an all-electron density-functional theory study of hydrogen permeation through Pd membrane (using VASP code). Especially, we focus on the variation of the energy barrier of the penetration process from the surface to the bulk with hydrogen coverage, which means the large reduction of the fracture stress in the brittle crack propagation considering Griffith's criterion. It is also found that the penetration energy barrier from the surface to the bulk largely decreases so that it almost vanishes at the coverage 1.25, which means that the penetration process cannot be the rate determining process.

Keywords

Acknowledgement

Supported by : 한국과학재단

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