Abstract

Density functional theory was applied to study the adsorption of some volatile sulfur compounds (VSCs) such as hydrogen sulfide, methyl mercaptan, and ethyl mercaptan on the black phosphorene (BP) nanosheets doped with some transitional atoms (Sc, V, Co, and Ni) at B97D/6-31G(d) level of the theory. Results indicated that doping transition metals in BP nanosheet remarkably reduced the energy gap and enhanced electronic properties of the sheet for the gas detection. Adsorption energies of H₂S, MeSH, and EtSH over M-doped BP sheets showed strong chemisorption in comparison of the pristine BP exhibiting weak interaction with the gases. Maximum value of the adsorption energy was found during the interaction with V-BP sheet for all gases. It was also found that adsorption energies increased with the size of the chain bonded with thiol (–SH) and the distance between the doped metal and S atom in the gas decreased with the atomic number of the metal.

Graphic abstract

中文翻译：

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第一性原理研究挥发性硫化合物在某些过渡金属掺杂的黑色磷纳米片上的吸附

摘要

应用密度泛函理论研究了掺杂有一些过渡原子（Sc，V，Co和Ni）的黑色磷（BP）纳米片上某些挥发性硫化合物（VSCs）的吸附，例如硫化氢，甲硫醇和乙基硫醇。 ）在理论的B97D / 6-31G（d）级别。结果表明，在BP纳米片中掺杂过渡金属显着减小了能隙，并增强了用于气体检测的片的电子性能。H _2的吸附能与M掺杂的BP片材相比，S，MeSH和EtSH表现出较强的化学吸附性，而原始BP与气体的相互作用较弱。在与V-BP板相互作用的过程中，发现所有气体的吸附能最大值。还发现，吸附能随着与硫醇键合的链的大小而增加（-SH），并且气体中掺杂金属与S原子之间的距离随金属原子数的增加而减小。

图形摘要