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Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations
Materials Today Communications ( IF 3.7 ) Pub Date : 2020-07-01 , DOI: 10.1016/j.mtcomm.2020.101408
H.Y. Ammar , Kh.M. Eid , H.M. Badran

The density functional theory (DFT) at B3LYP/6-31 g(d) level of calculations is utilized to examine the effect of doping and co-doping as well as CH2O adsorption on the structural and electronic properties of boron nitride nano-cages. The adsorption properties of CH2O are analyzed in terms of adsorption energies (Eads), charge transfer, the electrostatic potential (ESP), and the density of states (DOS). Our results show that the CH2O is chemically adsorbed via its oxygen atom on the boron and beryllium sites of pristine and doped as well as co-doped boron nitride nano-cages. The Eads was -0.402 eV for the pristine B12N12 nano-cage, while the doping enhances the Eads to be -0.981, -1.219, and -1.138 eV for doped BeB11N12, CB11N12, and co-doped Be2B10N12 nano-cages, respectively. The interaction between the CH2O molecule and the considered nano-cages depends on the ESP around the adsorbing sites. In addition, the interaction between the CH2O molecule and the nano-cages undergoes by the donation-back donation mechanism. The adsorption of the CH2O molecule reduces the HOMO-LUMO gap for the pristine B12N12 by 49 % and for the doped for CB11N12 nano-cage by 22%, meanwhile, the most decrease is 55% recorded for the co-doped C2B11N11 nano-cage. Therefore, the adsorption of CH2O affected the electrical conductivity for the pristine and doped as well as co-doped BN nano-cages. The present results proposing that the considered doped boron nitride nano-cages could be a promising material for CH2O gas removal and detection.



中文翻译:

原始和掺杂的氮化硼纳米笼中甲醛的相互作用和检测:DFT计算

在B3LYP / 6-31 g(d)的计算水平下的密度泛函理论(DFT)被用来检验掺杂和共掺杂以及CH 2 O吸附对氮化硼纳米结构的结构和电子性能的影响。笼子。根据吸附能(E ad),电荷转移,静电势(ESP)和状态密度(DOS)分析CH 2 O的吸附特性。我们的结果表明,CH 2 O通过其氧原子化学吸附在原始的硼和铍位点上,并掺杂和共掺杂氮化硼纳米笼。原始B 12 N 12E广告为-0.402 eV纳米笼,而掺杂增强了ë广告为-0.981,-1.219,-1.138和电子伏特为掺杂BEB 11 Ñ 12,CB 11 Ñ 12,和共掺杂成为210 Ñ 12纳米笼,分别。CH 2 O分子与所考虑的纳米笼之间的相互作用取决于吸附位点附近的ESP。此外,CH 2 O分子与纳米笼之间的相互作用通过回馈捐赠机制进行。CH 2 O分子的吸附减少了原始B 12 N 12的HOMO-LUMO间隙通过49%,而对于掺杂用于CB 11 Ñ 12由22%的纳米笼,同时,最减少是记录的共掺杂Ç55%211 Ñ 11纳米笼。因此,CH 2 O的吸附影响了原始和掺杂以及共掺杂的BN纳米笼的电导率。目前的结果表明,所考虑的掺杂的氮化硼纳米笼可能是用于CH 2 O气体去除和检测的有前途的材料。

更新日期:2020-07-01
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