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  First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films

Yoon, M., Weitering, H. H., & Zhang, Z. (2011). First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films. Physical review / B, 83: 045413. doi:10.1103/PhysRevB.83.045413.

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Yoon, Mina1, 2, Author           
Weitering, Hanno H.1, 3, Author
Zhang, Zhenyu 1, 3, 4, Author
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1Materials Science and Technology Division, Oak Ridge National Laboratory , Oak Ridge, Tennessee 37831, USA, ou_634547              
2Theory, Fritz Haber Institute, Max Planck Society, 14195 Berlin, Germany, ou_persistent22              
3Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA, ou_persistent22              
4ICQD, University of Science and Technology of China , Hefei, Anhui 230026, China, ou_persistent22              

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 Abstract: The search for technologically and economically viable storage solutions for hydrogen fuel would benefit greatly from research strategies that involve systematic property tuning of potential storage materials via atomiclevel modification. Here, we use first-principles density-functional theory to investigate theoretically the structural and electronic properties of ultrathin Mg films and Mg-based alloy films and their interaction with atomic hydrogen. Additional delocalized charges are distributed over the Mg films upon alloying them with 11.1% of Al or Na atoms. These extra charges contribute to enhance the hydrogen binding strength to the films.We calculated the chemical potential of hydrogen in Mg films for different dopant species and film thickness, and we included the vibrational degrees of freedom. By comparing the chemical potential with that of free hydrogen gas at finite temperature (T) and pressure (P), we construct a hydrogenation phase diagram and identify the conditions for hydrogen absorption or desorption. The formation enthalpies of metal hydrides are greatly increased in thin films, and in stark contrast to its bulk phase, the hydride state can only be stabilized at high P and T (where the chemical potential of free H2 is very high). Metal doping increases the thermodynamic stabilities of the hydride films and thus significantly helps to reduce the required pressure condition for hydrogen absorption from H2 gas. In particular, with Na alloying, hydrogen can be absorbed and/or desorbed at experimentally accessible T and P conditions

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Language(s): eng - English
 Dates: 2010-07-282011-01-212011
 Publication Status: Issued
 Pages: 6
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.83.045413
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Title: Physical review / B
Source Genre: Journal
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Publ. Info: Woodbury, NY : Published by the American Physical Society through the American Institute of Physics
Pages: - Volume / Issue: 83 Sequence Number: 045413 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008