Hydrogen Adsorption and Associated Electronic and Magnetic Properties of Rh-Decorated (8,0) Carbon Nanotubes Using Density Functional Theory

被引：37

作者：

Romina Luna, C. ^{[1
]}

Verdinelli, Valeria ^{[2
]}

German, Estefania ^{[1
]}

Seitz, Hernan ^{[1
]}

Alicia Volpe, M. ^{[3
]}

Pistonesi, Carolina ^{[1
]}

Jasen, Paula V. ^{[1
]}

机构：

[1] UNS, CONICET, Dept Fis & Inst Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[2] UNS, CONICET, Dept Quim & Inst Fis Sur, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] Univ Nacl Sur, CONICET, Dept Quim & Planta Piloto Ingn Quim, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 23期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; STORAGE CAPACITY; H-2; ADSORPTION; 1ST-PRINCIPLES;

D O I：

10.1021/acs.jpcc.5b01407

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with pristine and Rh-decorated zigzag (8,0) single-walled carbon nanotubes (SWCNTs) was performed. The most stable decoration site for Rh atoms as well as atomic and molecular hydrogen adsorption inside and outside the SWCNT was studied. Hydrogen adsorption energy in Rh-decorated SWCNTs was improved compared to that of pristine nanotubes. In addition, Rh-decorated SWCNT systems present a magnetic moment. Density of states and work function (WF) were computed to study the bonding evolution and electronic structure. When hydrogen is considered on Rh-SWCNT and pristine SWCNT, the WF increased while band gap decreased compared to that of pristine SWCNT.

引用

页码：13238 / 13247

页数：10

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