DFT investigation of NH3, PH3, and AsH3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes
DFT investigation of NH3, PH3, and AsH3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes
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DOI：
10.1016/j.apsusc.2016.12.215
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发表时间：
2017-04-01
影响因子：
6.7
通讯作者：
Tabtimsai, Chanukorn
中科院分区：
文献类型：
--
作者：
Buasaeng, Prayut;Rakrai, Wandee;Tabtimsai, Chanukorn
理论研究了(5，5)扶手椅型单壁碳纳米管(SWCNTs)对氨(NH3)、膦(PH3)和砷(AsH3)的吸附性能。计算了最稳定构型NH3、PH3和AsH3在原始和掺Tm的单壁碳纳米管上的几何、电子性质和吸附能力。结果表明，TMS与SWCNT的结合能力大小顺序为：Cr>；V>；Sc>；但吸附能表明，原始的SWCNT对气体分子的吸附较弱，其电子性质对气体分子也不敏感。通过用Tm原子取代C原子，所有掺杂都能显著提高GAS/SWCNT络合物的吸附能，其吸附能力大小顺序为NH3>；PH3>；AsH3。这些体系的吸附能和电荷转移的显着增加有望导致Tm掺杂的单壁碳纳米管的电导率发生显着变化。这项工作表明，通过引入合适的Tm掺杂剂，可以大大提高基于SWCNT的化学气体吸附和传感器的灵敏度。因此，掺Tm的单壁碳纳米管比未掺杂的单壁碳纳米管更适合气体分子的吸附和检测。(C)2016爱思唯尔B.V.保留所有权利。
The adsorption properties of ammonia (NH3), phosphine (PH3), and arsine (AsH3) on pristine and transition metal- (TM =Sc, Ti, V, and Cr) doped (5,5) armchair single-walled carbon nanotubes (SWCNTs) were theoretically investigated. The geometric and electronic properties and adsorption abilities for the most stable configuration of NH3, PH3, and AsH3 adsorptions on pristine and TM-doped SWCNTs were calculated. It was found that the binding abilities of TMs to the SWCNT were in the order: Cr > V > Sc > Ti. However, the adsorption energy showed that the pristine SWCNT weakly adsorbed gas molecules and its electronic properties were also insensitive to gas molecules. By replacing a C atom with TM atoms, all doping can significantly enhance the adsorption energy of gas/SWCNT complexes and their adsorption ability was in the same order: NH3 > PH3 > AsH3. A remarkable increase in adsorption energy and charge transfer of these systems was expected to induce significant changes in the electrical conductivity of the TM-doped SWCNTs. This work revealed that the sensitivity of SWCNT-based chemical gas adsorptions and sensors can be greatly improved by introducing an appropriate TM dopant. Accordingly, TM-doped SWCNTs are more suitable for gas molecule adsorptions and detections than the pristine SWCNT. (C) 2016 Elsevier B.V. All rights reserved.