Functionalization of α-In2Se3 Monolayer via Adsorption of Small Molecule for Gas Sensing

Xie, Zhi; Yang, Fugui; Xu, Xuee; Lin, Rui; Chen, Limin

doi:10.3389/fchem.2018.00430

Cited by 18 publications

(16 citation statements)

References 32 publications

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“…The N-O bond length was found to be 1.23 Å with a reduced angle of 127.72 • compared to 133.08 • for the detached molecule. We observed an interlayer distance of 2.97 Å with an adsorption energy of -0.190 eV alike the case on α-In 2 Se 340 and InSe 51. Continuing to the next case, we found that NO molecule favours adsorption at the centre of the hexagonal ring (T HR ) with a bond length of 1.15 Å.…”

supporting

confidence: 67%

“…In 2 Se 3 40 our obtained adsorption energies are adequately large to inhibit room-temperature thermal fluctuations (see Table 1) especially in the case of NO 2 on α-In 2 Se 3 where a weak physisorption energy of -0.058 eV was reported. In addition, our adsorption energy for NO and NO 2 molecules is indicative of a better adsorption/desorption recovery process on β-In 2 Se 3 as compared to the existing adsorption case on α-In 2 Se 3 .…”

Section: Resultsmentioning

confidence: 56%

“…34 The electronic band structure of β-In 2 Se 3 is reported to have stronger sensitivity to externally applied electric fields compared to the α-phase. 30,34 However, while the gas sensing applications of α-In 2 Se 3 have been reported in literature, 40 the gas sensing abilities of atomically thin β-In 2 Se 3 have so far remain lacking. In addition, the existing report on α-In 2 Se 3 does not take into account the van der Waals dispersion corrections for the molecular adsorptions.…”

Section: Introductionmentioning

confidence: 99%

“…Favourable atomic sites, interlayer distance between α-or β-In 2 Se 3 and molecule, adsorption energies E ads , and magnitude of charge transfer (∆Q). Data for the α-In 2 Se 3 was obtained from Ref 40. For the case of NO 2 molecule, the minimum energy configuration is shown in Figure1b, where the molecule prefers to sit at the top of the In-Se bond (bridge site) with the oxygen atoms pointing towards β-In 2 Se 3 .…”

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confidence: 99%

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Superior Gas Sensing Properties of $β$-In$_2$Se$_3$: A First-Principles Investigation

Bolarinwa,

Sattar,

AlShaikhi

2021

Preprint

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Using first-principles calculations, we report structural and electronic properties of CO, NO 2 and NO molecular adsorption on β-In 2 Se 3 in comparison to a previous study on α-phase. Analysis and comparison of adsorption energies and extent of charge transfer indicates β-In 2 Se 3 to be selective in detecting gas molecules. We found NO molecules acting as charge donor whereas CO and NO 2 molecules as charge acceptors, respectively, experiencing physisorption in all cases. Owing to enhanced adsorption, faster desorption and improved selectivity of the gas molecules discussed in detail, we conclude β-In 2 Se 3 to be a superior gas sensing material ideal for chemoresistive-type gas sensing applications.

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supporting

confidence: 67%

Section: Resultsmentioning

confidence: 56%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Superior Gas Sensing Properties of $β$-In$_2$Se$_3$: A First-Principles Investigation

Bolarinwa,

Sattar,

AlShaikhi

2021

Preprint

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“…Adsorption phenomena have numerous industrial and environmental applications, such as desalination, cooling, wastewater treatment, gas or heat storage, and air purification (Burhan et al, 2016a , 2017 , 2018a , 2019a , 2020 ; Xie et al, 2018 ; Oh et al, 2019 ; Shahzad et al, 2019a , b ; Zhao et al, 2020 ). Such processes involve distinct interaction of adsorbate molecules over the porous surface of adsorbent material.…”

Section: Introductionmentioning

confidence: 99%

A Universal Mathematical Methodology in Characterization of Materials for Tailored Design of Porous Surfaces

et al. 2021

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Understanding adsorption phenomena is essential to optimize and customize the energy transformation in numerous industrial and environmental processes. The complex and heterogeneous structure of the adsorbent surface and the distinct interaction of adsorbent-adsorbate pairs are attributed to the diverse response of adsorption phenomena, measured by the state diagrams of adsorption uptake known as adsorption isotherms. To understand various forms of adsorption isotherms, the surface characteristics of the adsorbent surface with the heterogeneity of adsorption energy sites must be analyzed so that they can be modified for the tailored response of the material. Conventionally, such material synthesis is based on chemical recipes or post-treatment. However, if the adsorbent's surface characteristics and heterogeneity are known, then a directed change in the material structure can be planned for the desired results in the adsorption processes. In this paper, a theoretical and mathematical methodology is discussed to analyze the structure of various adsorbents in terms of the distribution of their adsorption energy sites. The change in their surface is then analyzed, which results in the tailored or customized response of the material.

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Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching

et al. 2020

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Favourable band alignment and excellent visible light response are vital for photochemical water splitting. In this work, we have theoretically investigated how ferroelectric polarization and its reversibility in direction can be utilized to modulate the band alignment and optical absorption properties. For this objective, 2D van der Waals heterostructures (HTSs) are constructed by interfacing monolayer MoS2 with ferroelectric In2Se3. We find the switch of polarization direction has dramatically changed the band alignment, thus facilitating different type of reactions. In In2Se3/MoS2/In2Se3 heterostructures, one polarization direction supports hydrogen evolution reaction and another polarization direction can favour oxygen evolution reaction. These can be used to create tuneable photocatalyst materials where water reduction reactions can be selectively controlled by polarization switching. The modulation of band alignment is attributed to the shift of reaction potential caused by spontaneous polarization.Additionally, the formed type-II van der Waals HTSs also significantly improve charge separation and enhance the optical absorption in the visible and infrared regions. Our results pave a way in the design of van der Waals HTSs for water splitting using ferroelectric materials.

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Functionalization of α-In2Se3 Monolayer via Adsorption of Small Molecule for Gas Sensing

Cited by 18 publications

References 32 publications

Superior Gas Sensing Properties of $β$-In$_2$Se$_3$: A First-Principles Investigation

Superior Gas Sensing Properties of $β$-In$_2$Se$_3$: A First-Principles Investigation

A Universal Mathematical Methodology in Characterization of Materials for Tailored Design of Porous Surfaces

Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching

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