Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations
Evaluation of terminal composition of palladium-silver hydrides in plateau region by electronic structure calculations
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通过电子结构计算评价高原区氢化钯银的末端组成
DOI：
10.1016/j.jallcom.2013.03.095
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发表时间：
2013
影响因子：
6.2
通讯作者：
M. Matsuyama
中科院分区：
文献类型：
--
作者：
M. Hara;H. Fujinami;S. Akamaru;N. Nunomura;K. Watanabe;K. Nishimura;M. Matsuyama
计算了钯、钯-银合金（Pd-Ag）及它们的电子结构，以评价压力-成分等温线平台区的末端成分。电子结构采用Akai开发的Korringa-Kohn-Rostoker相干势近似（KKR-CPA），KIKANEYAMA 2002计算。随着氢含量的增加，不同氢含量的钯的费米能级向d带边缘移动，Pd H 0. 6的费米能级达到d带边缘。该氢组成，[H]/[Pd] = 0.6，与平台区的末端组成一致。Pd-Ag的费米能级也随着氢含量的增加而升高到d带边缘。由费米能级位置和费米能级处的态密度估算了Pd-Ag合金等温线的末端组成。估计的组成与实验结果一致。因此，Pd-Ag合金压力-成分等温线平台区的终端成分可以用KKR-CPA方法进行估算。
The electronic structures of palladium, palladium–silver alloys (Pd–Ag) and their hydrides were calculated to evaluate the terminal composition in the plateau region in the pressure–composition isotherm. The electronic structures were calculated by the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA), MACHIKANEYAMA 2002 developed by Akai. The Fermi level of palladium at various hydrogen contents moved to the edge of the d-band with increasing the hydrogen content and the Fermi level of PdH0.6reached the edge of the d-band. This hydrogen composition, [H]/[Pd] = 0.6, agreed well with the terminal composition in the plateau region. The Fermi level of Pd–Ag was similarly lifted up to the edge of the d-band with increasing the hydrogen content. The terminal compositions in isotherms of Pd–Ag alloys were estimated from the Fermi level position and the density of states at the Fermi level. The estimated compositions agreed with those experimentally obtained. Therefore, the terminal composition in the plateau region in the pressure–composition isotherms of Pd–Ag alloys could be evaluated by using with the KKR-CPA method.