拉链状黑磷烯作为传感元件对甲醛和乙醛的探测——基于第一性原理的研究。
Zipper phosphorene as sensing element towards formaldehyde and acetaldehyde - A first-principles insight.
机构信息
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
出版信息
J Mol Graph Model. 2021 Sep;107:107971. doi: 10.1016/j.jmgm.2021.107971. Epub 2021 Jun 24.
We ascertained the structural stability of zipper phosphorene nanosheet (zP-NS) and studied the adsorption behaviour of toxic aldehyde compounds including formaldehyde (FD) and acetaldehyde (AD) on zP-NS based on first-principles calculation. Considerably, zP-NS reveal a semiconducting character with band gap of 1.35 eV. Especially, four distinct favourable adsorption positions including bridge-, hollow-, top- and valley-site of FD and AD vapours on zP-NS were investigated. Furthermore, the calculated binding-energy of prominent adsorption sites are observed to be in the scope of -0.143 eV to -0.411 eV advocating physisorption nature of the interaction of chief aldehydes on zP-NS. The overall outcomes recommend that zP-NS can be persuasively utilised as a chemical sensor for monitoring FD and AD molecules in indoor air environment.
我们确定了拉链状磷烯纳米片（zP-NS）的结构稳定性，并基于第一性原理计算研究了有毒醛类化合物（包括甲醛（FD）和乙醛（AD））在 zP-NS 上的吸附行为。相当重要的是，zP-NS 呈现出半导体特性，带隙为 1.35 eV。特别是，我们研究了 FD 和 AD 蒸气在 zP-NS 上的四个不同的有利吸附位置，包括桥位、空位、顶位和谷位。此外，计算出的主要吸附位置的结合能在-0.143 eV 到-0.411 eV 的范围内，表明主要醛类在 zP-NS 上的相互作用为物理吸附性质。总体结果表明，zP-NS 可以被有效地用作化学传感器，用于监测室内空气中的 FD 和 AD 分子。
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