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WIREs Comput Mol Sci
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Gas sensing and capturing based on two‐dimensional layered materials: Overview from theoretical perspective

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Abstract Toxic gas detection and capture are two important topics, which are highly related with human health and environments. Recently, theoretical simulations based on first‐principles calculations have suggested two‐dimensional (2D) materials to be as ideal candidates for gas sensing and capturing due to the large surface–volume ratio and reactive surface. Starting from graphene, which was firstly proposed for 2D gas sensing, the family currently has been extended to transition metal dichalcogenides, phosphorene, silicene, germanene, MXene, and so on. In this review, we give a comprehensive overview of recent progress in computational investigations of 2D gas sensing/capture materials. We then offer perspectives on possible directions for further fundamental exploration of gas sensor and caption based on 2D materials, which are expected to offer tremendous new opportunities for future research and development. This article is categorized under: Structure and Mechanism > Computational Materials Science
(a–e) Top views and (f–j) side views of CO, CO2, NH3, NO, and NO2 adsorbed on phosphorene monolayer. The I–V curves along (k) armchair and (k) zigzag directions of pure phosphorene and phosphorene with the NH3 adsorption. The transmission spectra under zero bias are shown in (m), the transmission spectra along the armchair and zigzag directions are presented in (n). (Reprinted with permission from Kou et al. (). Copyright 2014 American Chemical Society)
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(a) Pristine (upper) and doped silicene (lower) where X marks the site for B and N doping. (b) The most stable configurations for the four gas species NO, NH3, NO2, and CO when adsorbed on either pristine, B‐, or N‐doped silicene. (c) The transmittance variation after gas adsorption for pristine, B‐, and N‐doped silicenes. Red, green, orange, and blue lines represent the transmittance for CO, NO, NH3, and NO2 adsorbed on the devices, respectively, while black dashed lines represent that of the reference system (P‐, B‐, and N‐silicene devices without gas). (Reprinted with permission from Prasongkit et al. (). Copyright 2015 American Chemical Society)
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Gas molecules adsorption on graphene. (a) Possible adsorption sites on graphene with H2O as an example. (b) Density of states (DOS) of NH3 on graphene. Inset: The HOMO and the LUMO of NH3; the N atom is blue and the H atoms are white. (c) Spin polarized DOS for NO2 on graphene. (Reprinted with permission from Leenaerts et al. (). Copyright 2008 American Physical Society)
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(a) A schematic diagram of gas adsorption on the two‐dimensional layered materials. When the gas molecules are approaching the surface, the electrons are transferred to/from absorbent materials depending on the adsorption site, the distance, the molecule orientation, and the gas species. (b) Examples of electron transfers between gas molecules and MoS2. Electronic variation induced by NO (c) and NO2 (d) adsorption on the surface of MoS2. (e) I–V curve variation after NH3 adsorbed on the MoS2/WS2 heterostructure. DOS = density of states. ((b): Reprinted with permission from Yue et al., . Copyright 2013 springer; (c) and (d): Zhao et al., . Copyright 2014 Elsevier; (e): Sun et al., . Copyright 2016 Royal Society of Chemistry)
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(a) Adsorption energy versus height between the molecule and the monolayer MoS2 for small molecular adsorbates. (b) Adsorption energies of various gas molecules on MoS2 monolayer determined from different methods: PBE, DFT‐D2, DFT‐D3, optPBE, and revPBE. DFT = density functional theory (Reprinted with permission from Yue et al., . Copyright 2013 Springer (a) and Zhao et al. (). Copyright 2014 Elsevier (b))
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(a) CO2 adsorption on pristine BN sheet, the distance between CO2 and BN, the C–O bond length, and the angle of O–C–O are indicated; the adsorption energy is presented below the models. (b) The corresponding adsorption of CO2 on electron charged BN sheets. (c) The selectivity of gas molecules (CO2, CH4, and H2) adsorption on BN sheets. (Reprinted with permission from Sun et al. ()). Copyright 2013 American Chemical Society)
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(a) Side views and (b) top views of different gas molecules adsorbed Ti2CO2. (c) I–V curves of pure, NH3, and CO2 adsorbed Ti2CO2. (d) The I–V curve variations of Ti2CO2, MoS2, and phosphorene before and after NH3 adsorption. (Reprinted with permission from Yu, Li, et al. ()). Copyright 2015 American Chemical Society)
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(a) Top views and side views of different gases (H2, O2, H2O, NH3, NO, NO2, and CO) adsorbed on monolayer MoS2. (b) Electronic bandstructure changes after NO and NO2 adsorption. (c) Electric field effect on electron transfer. (Left) Representation of the applied perpendicular electric field, where the arrows denote its positive direction. (Right) Variation of charge transfer as a function of electric field strength for NO, and NO2, adsorbed on monolayer MoS2. (Reprinted with permission from Yue et al. (). Copyright 2013 Springer)
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