TY - JOUR
T1 - Theoretical investigation of hydrogen absorption properties of rhodium-silver alloys
AU - Yayama, Tomoe
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
N1 - Funding Information:
The authors thank Profs. H. Kitagawa and H. Kobayashi for fruitful discussions and comments on this manuscript. Monthly meetings with Prof. S. Matsumura and the members of his laboratory refined and improved our ideas. Discussions with Prof. O. Yamamuro and the members of his laboratory are also gratefully acknowledged. This work is funded by CREST ( Core Research for Evolutional Science and Technology ) of JST (the Japan Science and Technology Corporation ). The activities of the INAMORI Frontier Research Center, Kyushu University are supported by KYOCERA Corporation.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2016/3/25
Y1 - 2016/3/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84951304208&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84951304208&partnerID=8YFLogxK
U2 - 10.1016/j.jallcom.2015.12.008
DO - 10.1016/j.jallcom.2015.12.008
M3 - Article
AN - SCOPUS:84951304208
SN - 0925-8388
VL - 662
SP - 404
EP - 408
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
ER -