TY - JOUR
T1 - Magnetization effect of Mn-embedded in C2N on hydrogen adsorption and gas-sensing properties
T2 - Ab-initio analysis
AU - Mushtaq, Muhammad
AU - Khan, Saba
AU - Tit, Nacir
N1 - Funding Information:
The authors are indebted to Prof. N. Amrane for the computational support. This project is financially supported by the Emirati Center for Environmental and Energy Research at the United Arab Emirates University (under grant numbers: 31R145 and 31R216 ).
Funding Information:
The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: This work has been supported by the research center for energy and environmental science at the UAE University (under grants #: 31R145 and 31R216).
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/1/30
Y1 - 2021/1/30
N2 - Density functional theory (DFT) has been employed to investigate the effect of magnetic moment on the hydrogen adsorption and gas-sensing properties in Mn-embedded in C2N. Special focus was given to the effects of both magnetization and dimerization on the adsorption properties. Two distinct configurations of embedment were considered: (i) Single atom catalyst (SAC): 1Mn@C2N; and (ii) Dimer atom Catalyst (DAC): Mn2@C2N. The results showed that the H2 molecule to exhibit chemisorption processes on both SAC and DAC with weak molecular dissociation. The effect of chemisorption on the electronic structure is so enormous to the extent that the DOS got fragmented near Fermi level with opening of small gaps of order 0.11 eV and 0.20 eV in SAC and DAC, respectively. Such changes would be manifested in enhanced sensor responses. Based upon the huge changes in electronic and magnetic properties induced by the chemisorption and the low recovery time (i.e., τ ≪ 1 s, τ = 92 μs and 1.8 ms, respectively), we concluded that C2N:Mn should be an excellent candidate for (reusable) hydrogen magnetic gas sensor with high sensitivity and selectivity and rapid recovery time. Our theoretical results were corroborated with good agreement with the available data in literature.
AB - Density functional theory (DFT) has been employed to investigate the effect of magnetic moment on the hydrogen adsorption and gas-sensing properties in Mn-embedded in C2N. Special focus was given to the effects of both magnetization and dimerization on the adsorption properties. Two distinct configurations of embedment were considered: (i) Single atom catalyst (SAC): 1Mn@C2N; and (ii) Dimer atom Catalyst (DAC): Mn2@C2N. The results showed that the H2 molecule to exhibit chemisorption processes on both SAC and DAC with weak molecular dissociation. The effect of chemisorption on the electronic structure is so enormous to the extent that the DOS got fragmented near Fermi level with opening of small gaps of order 0.11 eV and 0.20 eV in SAC and DAC, respectively. Such changes would be manifested in enhanced sensor responses. Based upon the huge changes in electronic and magnetic properties induced by the chemisorption and the low recovery time (i.e., τ ≪ 1 s, τ = 92 μs and 1.8 ms, respectively), we concluded that C2N:Mn should be an excellent candidate for (reusable) hydrogen magnetic gas sensor with high sensitivity and selectivity and rapid recovery time. Our theoretical results were corroborated with good agreement with the available data in literature.
KW - Adsorption kinetics
KW - Band structure and DOS
KW - Chemisorption/Physisorption: adsorbates on surfaces
KW - Density-functional theory
KW - Graphene films
KW - Magnetic impurity interaction
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U2 - 10.1016/j.apsusc.2020.147970
DO - 10.1016/j.apsusc.2020.147970
M3 - Article
AN - SCOPUS:85092093238
SN - 0169-4332
VL - 537
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 147970
ER -