DFT study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors

A. Aseema Banu; S. Sinthika; S. Premkumar; J. Vigneshwaran; Smagul Zh Karazhanov; Sujin P. Jose

doi:10.1016/j.flatc.2021.100329

DFT study of NH₃ adsorption on 2D monolayer MXenes (M₂C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors

A. Aseema Banu
, S. Sinthika
, S. Premkumar
, J. Vigneshwaran
, Smagul Zh Karazhanov^*
, Sujin P. Jose

^*Corresponding author for this work

Madurai Kamaraj University
Sethu Institute of Technology
Institute for Energy Technology

Research output: Contribution to journal › Article › peer-review

61 Citations (Scopus)

Abstract

This work deals with the kind of the interaction of NH₃ molecules adsorbed on the MXene layers. The adsorption energies of NH₃ on the surface of MXenes (M₂C, M = Cr and Fe) and their oxygen-functionalized forms (O-MXenes or M₂CO₂) were calculated by using the density functional theory. DFT-D4 calculations have revealed that the on-top sites are initiated for adsorption of NH₃ on M₂C and M₂CO₂. For the reaction on Cr₂CO₂, the E_ad is found to be −0.29 eV lower than Cr₂C and also the same tendency was achieved in Fe₂C and its O-terminated MXene. This suggests that the molecule will strongly adsorb on Cr₂C than its O-terminated surface. Bader charge analysis in terms of the induced net charges on M₂C MXenes suggests that electron density distribution between N of NH₃ (negatively charged) and the Cr/Fe (positively charged) surface would play a key role in the adsorption. Furthermore, DOS calculations reveal that the electrical conducting behaviour and magnetic nature of MXenes make them suitable for gas sensors applications.

Original language	English
Article number	100329
Journal	FlatChem
Volume	31
DOIs	https://doi.org/10.1016/j.flatc.2021.100329
Publication status	Published - Jan 2022
Externally published	Yes

Keywords

2D layered Transition-metal carbide
CrC MXene
DFT calculations
FeC MXene
Gas sensor
NH adsorption

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10.1016/j.flatc.2021.100329

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title = "DFT study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors",

abstract = "This work deals with the kind of the interaction of NH3 molecules adsorbed on the MXene layers. The adsorption energies of NH3 on the surface of MXenes (M2C, M = Cr and Fe) and their oxygen-functionalized forms (O-MXenes or M2CO2) were calculated by using the density functional theory. DFT-D4 calculations have revealed that the on-top sites are initiated for adsorption of NH3 on M2C and M2CO2. For the reaction on Cr2CO2, the Ead is found to be −0.29 eV lower than Cr2C and also the same tendency was achieved in Fe2C and its O-terminated MXene. This suggests that the molecule will strongly adsorb on Cr2C than its O-terminated surface. Bader charge analysis in terms of the induced net charges on M2C MXenes suggests that electron density distribution between N of NH3 (negatively charged) and the Cr/Fe (positively charged) surface would play a key role in the adsorption. Furthermore, DOS calculations reveal that the electrical conducting behaviour and magnetic nature of MXenes make them suitable for gas sensors applications.",

keywords = "2D layered Transition-metal carbide, CrC MXene, DFT calculations, FeC MXene, Gas sensor, NH adsorption",

author = "Banu, \{A. Aseema\} and S. Sinthika and S. Premkumar and J. Vigneshwaran and Karazhanov, \{Smagul Zh\} and Jose, \{Sujin P.\}",

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year = "2022",

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doi = "10.1016/j.flatc.2021.100329",

language = "English",

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T1 - DFT study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization

T2 - Suitable materials for gas sensors

AU - Banu, A. Aseema

AU - Sinthika, S.

AU - Premkumar, S.

AU - Vigneshwaran, J.

AU - Karazhanov, Smagul Zh

AU - Jose, Sujin P.

PY - 2022/1

Y1 - 2022/1

N2 - This work deals with the kind of the interaction of NH3 molecules adsorbed on the MXene layers. The adsorption energies of NH3 on the surface of MXenes (M2C, M = Cr and Fe) and their oxygen-functionalized forms (O-MXenes or M2CO2) were calculated by using the density functional theory. DFT-D4 calculations have revealed that the on-top sites are initiated for adsorption of NH3 on M2C and M2CO2. For the reaction on Cr2CO2, the Ead is found to be −0.29 eV lower than Cr2C and also the same tendency was achieved in Fe2C and its O-terminated MXene. This suggests that the molecule will strongly adsorb on Cr2C than its O-terminated surface. Bader charge analysis in terms of the induced net charges on M2C MXenes suggests that electron density distribution between N of NH3 (negatively charged) and the Cr/Fe (positively charged) surface would play a key role in the adsorption. Furthermore, DOS calculations reveal that the electrical conducting behaviour and magnetic nature of MXenes make them suitable for gas sensors applications.

AB - This work deals with the kind of the interaction of NH3 molecules adsorbed on the MXene layers. The adsorption energies of NH3 on the surface of MXenes (M2C, M = Cr and Fe) and their oxygen-functionalized forms (O-MXenes or M2CO2) were calculated by using the density functional theory. DFT-D4 calculations have revealed that the on-top sites are initiated for adsorption of NH3 on M2C and M2CO2. For the reaction on Cr2CO2, the Ead is found to be −0.29 eV lower than Cr2C and also the same tendency was achieved in Fe2C and its O-terminated MXene. This suggests that the molecule will strongly adsorb on Cr2C than its O-terminated surface. Bader charge analysis in terms of the induced net charges on M2C MXenes suggests that electron density distribution between N of NH3 (negatively charged) and the Cr/Fe (positively charged) surface would play a key role in the adsorption. Furthermore, DOS calculations reveal that the electrical conducting behaviour and magnetic nature of MXenes make them suitable for gas sensors applications.

KW - 2D layered Transition-metal carbide

KW - CrC MXene

KW - DFT calculations

KW - FeC MXene

KW - Gas sensor

KW - NH adsorption

UR - https://www.scopus.com/pages/publications/85121759243

U2 - 10.1016/j.flatc.2021.100329

DO - 10.1016/j.flatc.2021.100329

M3 - Article

AN - SCOPUS:85121759243

SN - 2452-2627

VL - 31

JO - FlatChem

JF - FlatChem

M1 - 100329

ER -

DFT study of NH₃ adsorption on 2D monolayer MXenes (M₂C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors

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Keywords

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