Theoretical investigation of hydrogen absorption properties of rhodium-silver alloys

JOURNAL OF ALLOYS AND COMPOUNDS

卷:662

Article

Yayama, Tomoe^1,2  Ishimoto, Takayoshi^1,2  Koyama, Michihisa^1,2,3 

[1] Kyushu Univ, INAMORI Frontier Res Ctr, Nishi Ku, Fukuoka 8190395, Japan

[2] Japan Sci & Technol Agcy, CREST, Chiyoda Ku, Tokyo 1020076, Japan

[3] Kyushu Univ, Int Inst Carbon Neutral Energy Res WPI I2CNER, Fukuoka 8190395, Japan

关键词: Hydrogen absorption alloys;    Electronic structures;    Density functional theory;   

DOI  :  10.1016/j.jallcom.2015.12.008

来源: Elsevier

【 摘 要 】

The density of states and the H absorption energy of AgxRh1-x alloys were theoretically investigated by the first-principles method. The electronic structure of the alloys near the Fermi edge was similar to that of Pd, which is known as hydrogen-storage metal, and this indicated the electronic state at the part plays important role to determine the H absorption property. The results showed that the H absorption into the AgxRh1-x alloys was thermodynamically stable and the trend of composition dependence agreed well with the experimental observation. Considering the atomic configuration of alloys, homogeneous structure is found to be a key in the emergence of H absorption nature in this alloy system. (C) 2015 Elsevier B. V. All rights reserved.

【 授权许可】

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