Adsorption of small gas molecules onto boron nitride nanotubes and their Al-, Ga-, Crand Fe-doping derivatives for gas sensing, storage, and catalytic properties: Periodic DFT study

被引：3

作者：

Alfiyah, Viny ^{[1
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkorn Univ, Fac Sci, Dept Chem, Bangkok 10330, Thailand

来源：

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 2024年 / 693卷

关键词：

DFT; Boron nitrile nanotube; BNNT; Adsorption of small gas molecules; Gas sensing and storage materials; Catalyst; BN HOLLOW SPHERES; ATOMIC STRUCTURES; AB-INITIO; STABILITY; CHEMISTRY; PRISTINE;

D O I：

10.1016/j.colsurfa.2024.134075

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：

Based on the toxic gases and their conversion to non-toxic gases on the high potentials doping derivatives of boron nitride nanotubes (BNNTs), adsorption abilities of (5,5) and (10,0) BNNTs doped by selected dopants (Al, Ga, Cr and Fe) on small gas molecules was explored. Adsorption of small gas molecules, H 2 O, H 2 S, SO 2 , CO 2 , CO, NH 3 , N 2 O, and NO onto the pristine (5,5) and (10,0) BNNTs, their doping derivatives (Al-, Ga-, Crand Fe -doped (5,5) and (10,0) BNNTs) were investigated using periodic DFT method. Strong adsorptions of N 2 O (-4.26 eV) and SO 2 (-2.56 eV) on the Cr-(5,5) and Cr-(10,0) BNNTs were found. Furthermore, the Cr-(5,5) and Cr-(10,0) BNNTs as the catalysts for N 2 O conversion to N 2 and O 2 were found. The Aland Ga-(5,5) BNNTs, Aland Ga-(10,0) BNNTs are suggested as the NO sensing materials and NH 3 storage materials. All the suggested materials such Cr(5,5), Cr-(10,0), Al -(5,5), Ga-(5,5), Al -(10,0) and Ga-(10,0) BNNTs could be experimentally tested for conversion, sensitivity, and storage of mentioned toxic gases in the future.

引用

页数：14