Density functional study on the bimetallic TimZrn (n+m ≤ 5) clusters and their interactions with H2

doi:10.1088/1674-1056/27/9/093601

中国物理B ›› 2018, Vol. 27 ›› Issue (9): 93601-093601.doi: 10.1088/1674-1056/27/9/093601

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Density functional study on the bimetallic Ti_mZr_n (n+m ≤ 5) clusters and their interactions with H₂

Ge Zhang(张鸽), Yong Sheng(盛勇)

College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China

收稿日期:2018-01-18 修回日期:2018-06-07 出版日期:2018-09-05 发布日期:2018-09-05
通讯作者: Yong Sheng E-mail:shengyong69@163.com
基金资助:
Project supported by the Scientific Research Plan Foundation of Sichuan Education Department of China (Grant No. 2014JY0072).

Density functional study on the bimetallic Ti_mZr_n (n+m ≤ 5) clusters and their interactions with H₂

Ge Zhang(张鸽), Yong Sheng(盛勇)

College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China

Received:2018-01-18 Revised:2018-06-07 Online:2018-09-05 Published:2018-09-05
Contact: Yong Sheng E-mail:shengyong69@163.com
Supported by:
Project supported by the Scientific Research Plan Foundation of Sichuan Education Department of China (Grant No. 2014JY0072).

摘要/Abstract

摘要：

Equilibrium geometries, stabilities, and electronic properties of small Ti_mZr_n (n+m ≤ 5) clusters were investigated using the density functional method. The ground states were determined, and it was found that the larger clusters and those consisting of more Zr atoms are more stable. The electronic properties of the clusters were discussed based on HOMO-LUMO gaps, vertical ionization potentials (VIP), and vertical electron affinities (VEA). Furthermore, we studied the interactions between those clusters and molecular hydrogen, and found that in all the cases dissociative chemisorptions occurred. According to the chemisorption energies, the pure Zr clusters are relatively more active towards H₂ when compared with the others except Ti₃Zr, which shows the highest activity. The magnetic moments of Ti_mZr_n and Ti_mZr_nH₂ were also compared, and the results show that the hydrogenated clusters have the same or decreased total magnetic moments with respect to the bare clusters except for Ti₃Zr₂.

关键词: density functional theory, bimetallic cluster, hydrogen chemisorption

Abstract:

Key words: density functional theory, bimetallic cluster, hydrogen chemisorption

中图分类号: (Atomic and molecular clusters)

36.40.-c

36.40.Jn (Reactivity of clusters) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

张鸽, 盛勇. Density functional study on the bimetallic Ti_mZr_n (n+m ≤ 5) clusters and their interactions with H₂[J]. 中国物理B, 2018, 27(9): 93601-093601.

Ge Zhang(张鸽), Yong Sheng(盛勇). Density functional study on the bimetallic Ti_mZr_n (n+m ≤ 5) clusters and their interactions with H₂[J]. Chin. Phys. B, 2018, 27(9): 93601-093601.

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Density functional study on the bimetallic Ti_mZr_n (n+m ≤ 5) clusters and their interactions with H₂

Density functional study on the bimetallic Ti_mZr_n (n+m ≤ 5) clusters and their interactions with H₂

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