Monolayer Sc2CO2: A Promising Candidate as a SO2 Gas Sensor or Capturer

Ma, Shenggui; Yuan, Dongyu; Jiao, Zhaoyong; Wang, Tianxing; Dai, Xianqi

doi:10.1021/acs.jpcc.7b07921

Cited by 133 publications

(103 citation statements)

References 36 publications

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“…Another study has also shown that Sc 2 CO 2 is sensitive to SO 2 gas. Charge transfer from SO 2 to Sc 2 CO 2 leads to large increase in DOS at the Fermi level and several orders of magnitude increase in MXene's electronic conductivity . Recent computational study has shown that O‐terminated M 2 C (M = Ti, V, Nb, and Mo) could be used in gas sensing applications with Ti 2 CO 2 and Nb 2 CO 2 being more sensitive to NH 3 , while Mo 2 CO 2 and V 2 CO 2 being more sensitive to NO.…”

Section: Sensorsmentioning

confidence: 99%

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

2018

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2D transition metal carbides, carbonitrides, and nitrides, known as MXenes, are a rapidly growing family of 2D materials with close to 30 members experimentally synthesized, and dozens more studied theoretically. They exhibit outstanding electronic, optical, mechanical, and thermal properties with versatile transition metal and surface chemistries. They have shown promise in many applications, such as energy storage, electromagnetic interference shielding, transparent electrodes, sensors, catalysis, photothermal therapy, etc. The high electronic conductivity and wide range of optical absorption properties of MXenes are the key to their success in the aforementioned applications. However, relatively little is currently known about their fundamental electronic and optical properties, limiting their use to their full potential. Here, MXenes' electronic and optical properties from both theoretical and experimental perspectives, as well as applications related to those properties, are discussed, providing a guide for researchers who are exploring those properties of MXenes.

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Section: Sensorsmentioning

confidence: 99%

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

2018

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“…As the new member of the family of two‐dimensional (2D) materials, MXenes have attracted considerable attention because of their similar structure to graphene. [ 10,11 ] Compared with graphene, MXenes have a medium band gap, high thermal stability, and high conductivity and carrier mobility, [ 12–16 ] which allow them to be widely applied in fields such as energy materials, nano‐electronics, catalysts, chemical sensors, and other fields. [ 17,18 ]…”

Section: Introductionmentioning

confidence: 99%

Strain‐tunable electronic properties and optical properties of Hf₂CO₂ MXene

Zhang

et al. 2020

Int J of Quantum Chemistry

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Two-dimensional materials have been extensively applied because of their unusual electronic, mechanical, and optical properties. In this paper, the electronic structure and optical properties of Hf 2 CO 2 MXene under biaxial and uniaxial strains are investigated by the Heys-Scuseria-Ernzerhof (HSE06) method. Monolayer Hf 2 CO 2 can sustain stress up to 6.453 N/M for biaxial strain and 3.072 N/M for uniaxial strain. Monolayer Hf 2 CO 2 undergoes the transition from semiconductor to metal under −12% strain whether it is under biaxial or uniaxial strain. With the increasing biaxial compressive strain, the blue shift of Hf-d, O-p, and C-p orbitals in valence band maximum results in the metallization of monolayer Hf 2 CO 2 , while the red shift of Hf-d and O-p orbitals in conduction band minimum results in the metallization of monolayer Hf 2 CO 2 with increasing uniaxial compressive strain. The analysis of optical properties indicates that uniaxial strain weakens the reflectivity and refractive index of monolayer Hf 2 CO 2 in the visible-light range. In addition, the effective mass and the charge distribution under biaxial and uniaxial strains are also explored.

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“…In addition, although MXenes have been shown to be able to adsorb gaseous pollutants, e.g., NH 3 , SO 2 , and CO 2 [57,58,59,60], there are no related experiments reported yet, which should be conducted to confirm their performances. After all, practical applications are the ultimate purpose of scientific studies.…”

Section: Discussionmentioning

confidence: 99%

“…Going along with the similar thinking, toxic gaseous SO 2 adsorption on O-terminated M 2 CO 2 (M = Sc, Hf, Zr, and Ti) monolayers has also been studied based on first-principles calculations by Ma et al [59]. It is found that Sc 2 CO 2 is the most preferred monolayer for SO 2 molecules adsorption with suitable adsorption strength (adsorption energy −0.646 eV) compared to other monolayers.…”

Section: First-principles Progress Of Adsorption Of Pollutants On mentioning

confidence: 99%

First-Principles Studies of Adsorptive Remediation of Water and Air Pollutants Using Two-Dimensional MXene Materials

Zhang

Chen

2018

Materials

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Water and air pollution is a critical issue across the whole world. Two-dimensional transition metal carbide/nitride (MXene) materials, due to the characteristics of large specific surface area, hydrophilic nature and abundant highly active surficial sites, are able to adsorb a variety of environmental pollutants, and thus can be used for environmental remediation. First-principles method is a powerful tool to investigate and predict the properties of low-dimensional materials, which can save a large amount of experimental costs and accelerate the research progress. In this review, we summarize the recent research progresses of the MXene materials in the adsorptive remediation of environmental pollutants in polluted water and air using first-principles simulations, and try to predict the research direction of MXenes in the adsorptive environmental applications from first-principles view.

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Monolayer Sc₂CO₂: A Promising Candidate as a SO₂ Gas Sensor or Capturer

Cited by 133 publications

References 36 publications

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

Strain‐tunable electronic properties and optical properties of Hf₂CO₂ MXene

First-Principles Studies of Adsorptive Remediation of Water and Air Pollutants Using Two-Dimensional MXene Materials

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Monolayer Sc2CO2: A Promising Candidate as a SO2 Gas Sensor or Capturer

Cited by 133 publications

References 36 publications

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes)

Strain‐tunable electronic properties and optical properties of Hf2CO2 MXene

First-Principles Studies of Adsorptive Remediation of Water and Air Pollutants Using Two-Dimensional MXene Materials

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Monolayer Sc₂CO₂: A Promising Candidate as a SO₂ Gas Sensor or Capturer

Strain‐tunable electronic properties and optical properties of Hf₂CO₂ MXene