First-principle study of the adsorption of volatile sulfur compounds on black phosphorene nanosheets doped with some tra
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ORIGINAL PAPER
First‑principle study of the adsorption of volatile sulfur compounds on black phosphorene nanosheets doped with some transition metals Zahra Moghaddaszadeh1 · Mohammad Reza Toosi1 · Mohammad Reza Zardoost1 · Masoud Arabieh2 Received: 17 February 2020 / Accepted: 22 August 2020 © Springer-Verlag GmbH Austria, part of Springer Nature 2020
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 120 H2S Me-SH Et-SH
|Eads|/kJ/mol
100 80 60 40 20 0
BP
Sc-BP
V-BP
Co-BP
Ni-BP
Keywords Density functional theory · Volatile sulfur compounds · Phosphorene · Nanostructures · Sensors
Introduction Volatile sulfur compounds (VSCs) such as hydrogen sulfide (H2S), methyl mercaptan (MeSH), and ethyl mercaptan (EtSH) are classified as very harmful and malodorous gases even in very low concentration. For example, Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00706-020-02676-5) contains supplementary material, which is available to authorized users. * Mohammad Reza Toosi [email protected]; [email protected] 1
Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran
2
H 2S lethal dose of 50% for humans ( LD 50) is 800 ppm leading to death after 5 min. MeSH and EtSH have also extremely strong and repulsive smell and harmful effects on the eyes, lungs, and central nervous system [1]. Generally, removal of VSCs is very important process during the natural gas or crude oil purification in the refineries [2]. However, they can be also released from other sources such as wastewaters and solid wastes containing organosulfur compounds via methanogenesis and other anaerobic process in biogas production plants. Therefore, it is necessary to sense and control their concentration and prevent emission in the environment. Adsorption on a solid surface such as activated carbon, zeolites, and metal organic frameworks (MOFs) has been reported as an efficient method for removing sulfur compounds [3–7]. The requirement of sensing or removing
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