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Effect of Ni Doping and Vacancy Defects on the Sensing Characteristics of Graphene for NO2 and CO Detection: A DFT Study

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Abstract:

The sensing characteristics of pristine, Ni-doped, and C-vacancy graphene towards CO and NO2 gas molecules were studied using density functional theory (DFT). The adsorption energies, electronic properties, charge transfer, and stable geometries were calculated to evaluate the gas-surface interaction mechanisms. Both pristine and vacancy graphene have smaller CO and NO2 adsorption energies and charge transfer than the Ni-doped graphene, whereas the adsorption energy on Ni-doped vacancy graphene is higher than that of Ni-doped graphene. The results indicate that both CO and NO2 gas molecules only attach to pristine graphene through weak physical adsorption. Stronger chemisorption occurs when the gas molecules adsorb on the surface of vacancy, Ni-doped, and Ni-doped vacancy graphene. Additionally, the results demonstrated that Ni-doped vacancy graphene has higher sensitivity and selectivity towards the NO2.

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Periodical:

Key Engineering Materials (Volume 917)

Pages:

170-181

DOI:

https://doi.org/10.4028/p-x28800

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Online since:

April 2022

Authors:

Lesego M. Mohlala*, Tien Chien Jen, Peter Apata Olubambi

Keywords:

Adsorption, CO, Density Functional Theory, Gas Sensor, Ni-Doped Graphene, NO2, Vacancy

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© 2022 Trans Tech Publications Ltd. All Rights Reserved

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