An ab-initio study of hydrogen storage performance of Si2BN nanotubes decorated with group 8B transition metals

被引：7

作者：

Satawara, Akshay M. ^{[1
]}

Shaikh, Gaushiya A. ^{[1
]}

Gupta, Sanjeev K. ^{[2
]}

Andriotis, Antonis N. ^{[3
]}

Menon, Madhu ^{[4
]}

Gajjar, P. N. ^{[1
]}

机构：

[1] Gujarat Univ, Univ Sch Sci, Dept Phys, Ahmadabad 380009, India

[2] St Xaviers Coll, Dept Phys & Elect, Computat Mat & Nanosci Grp, Ahmadabad 380009, India

[3] FORTH, Inst Elect Struct & Laser, POB 1527, Iraklion 71110, Crete, Greece

[4] Univ Louisville, Conn Ctr Renewable Energy Res, Louisville, KY 40292 USA

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2023年 / 48卷 / 65期

关键词：

One-dimensional (1D) nanotubes; Group 8B transition metals; Electronic properties; Hydrogen economy; SILICON-CARBIDE NANOTUBES; ADSORPTION; DFT; MONOLAYERS; GRAPHENE; MOS2; TRANSPORT; CAPACITY; BATTERY; ATOM;

D O I：

10.1016/j.ijhydene.2023.03.238

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：

Binding of group 8B transition metals (TMs) on Si2BN nanotubes and the adsorption of H2 molecules on TM-decorated Si2BN nanotubes are investigated in the framework of first principles-based density functional theory (DFT). Our results show the adsorption energy of H2 molecule on TM-decorated Si2BN nanotube (-2.57 eV) to be greater than those of the other reported adsorbents. The enhancement of the adsorption property is attributed to the structural deformation and the induced charge transfer between TM-decorated Si2BN nanotube and the hydrogen molecule. Our findings reveal the TM-decorated Si2BN nanotubes to be highly sensitive to the presence of H2 molecules. Additionally, we also investigated the adsorption process of multiple H2 molecules on TM-decorated Si2BN nanotubes. Our observations lead us to surmise that the maximum storage number of H2 molecules adsorbed over the TM-decorated Si2BN nanotubes is four. These results suggest useful potential for the TM-decorated Si2BN nanotube to be considered as an appropriate medium for hydrogen storage.& COPY; 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：25438 / 25449

页数：12