@inproceedings{0fc5f3c0f83046bf8fea4998871ddcaa,
title = "Effect of Ni Doping and Vacancy Defects on the Sensing Characteristics of Graphene for NO2 and CO Detection: A DFT Study",
abstract = "The sensing characteristics of pristine, Ni-doped and C-vacancy graphene towards CO and NO2 gases were studied using density functional theory (DFT). The most stable geometries, electronic properties, adsorption energies, and charge transfer were evaluated to understand 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 vacancy, Ni-doped, and Ni-doped vacancy graphene surfaces. Additionally, the results demonstrated that Ni-doped vacancy graphene has higher sensitivity and selectivity towards the NO2.",
keywords = "Adsorption, CO, Density functional theory (DFT), Gas sensor, NO2, Ni-doped graphene, vacancy",
author = "Mohlala, {Lesego M.} and Jen, {Tien Chien} and Olubambi, {Peter A.}",
note = "Publisher Copyright: {\textcopyright} 2022 Trans Tech Publications Ltd, Switzerland.; International Conference on Sustainable Engineering and Materials Development, ICSEMD 2021 ; Conference date: 22-09-2021 Through 24-09-2021",
year = "2022",
doi = "10.4028/p-x28800",
language = "English",
isbn = "9783035726466",
series = "Key Engineering Materials",
publisher = "Trans Tech Publications Ltd",
pages = "170--181",
editor = "Abioye, {Abiodun A.} and Babalola, {Bukola J.} and Bamidele, {Olufemi E.} and Ajayi, {Oluseyi O.}",
booktitle = "Materials and Technologies for Sustainability - Selected peer-reviewed full text papers from the International Conference on Sustainable Engineering and Materials Development, ICSEMD 2021",
}