{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,31]],"date-time":"2026-03-31T02:01:41Z","timestamp":1774922501593,"version":"3.50.1"},"reference-count":108,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2021,3,11]],"date-time":"2021-03-11T00:00:00Z","timestamp":1615420800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>Detecting and monitoring air-polluting gases such as carbon monoxide (CO), nitrogen oxides (NOx), and sulfur oxides (SOx) are critical, as these gases are toxic and harm the ecosystem and the human health. Therefore, it is necessary to design high-performance gas sensors for toxic gas detection. In this sense, graphene-based materials are promising for use as toxic gas sensors. In addition to experimental investigations, first-principle methods have enabled graphene-based sensor design to progress by leaps and bounds. This review presents a detailed analysis of graphene-based toxic gas sensors by using first-principle methods. The modifications made to graphene, such as decorated, defective, and doped to improve the detection of NOx, SOx, and CO toxic gases are revised and analyzed. In general, graphene decorated with transition metals, defective graphene, and doped graphene have a higher sensibility toward the toxic gases than pristine graphene. This review shows the relevance of using first-principle studies for the design of novel and efficient toxic gas sensors. The theoretical results obtained to date can greatly help experimental groups to design novel and efficient graphene-based toxic gas sensors.<\/jats:p>","DOI":"10.3390\/s21061992","type":"journal-article","created":{"date-parts":[[2021,3,11]],"date-time":"2021-03-11T20:17:40Z","timestamp":1615493860000},"page":"1992","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":102,"title":["Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview"],"prefix":"10.3390","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8967-1481","authenticated-orcid":false,"given":"Heriberto","family":"Cruz-Mart\u00ednez","sequence":"first","affiliation":[{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico, Instituto Tecnol\u00f3gico del Valle de Etla, Abasolo S\/N, Barrio del Agua Buena, Santiago Suchilquitongo, Oaxaca 68230, Mexico"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2856-2043","authenticated-orcid":false,"given":"Hugo","family":"Rojas-Ch\u00e1vez","sequence":"additional","affiliation":[{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico, Instituto Tecnol\u00f3gico de Tl\u00e1huac II, Camino Real 625, Tl\u00e1huac, Ciudad de M\u00e9xico 13508, Mexico"}]},{"given":"Fernando","family":"Montejo-Alvaro","sequence":"additional","affiliation":[{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico, Instituto Tecnol\u00f3gico del Valle de Etla, Abasolo S\/N, Barrio del Agua Buena, Santiago Suchilquitongo, Oaxaca 68230, Mexico"}]},{"given":"Yesica A.","family":"Pe\u00f1a-Casta\u00f1eda","sequence":"additional","affiliation":[{"name":"Colegio de Ciencia y Tecnolog\u00eda, Universidad Aut\u00f3noma de la Ciudad de M\u00e9xico, Av. Fray Servando Teresa de Mier 92, Cuauht\u00e9moc, Ciudad de M\u00e9xico 06080, Mexico"}]},{"given":"Pastor T.","family":"Matadamas-Ortiz","sequence":"additional","affiliation":[{"name":"Instituto Polit\u00e9cnico Nacional, CIIDIR-OAXACA, Hornos No. 1003, Noche Buena, Santa Cruz Xoxocotl\u00e1n 71230, Mexico"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5325-0079","authenticated-orcid":false,"given":"Dora I.","family":"Medina","sequence":"additional","affiliation":[{"name":"Tecnologico de Monterrey, School of Engineering and Sciences, Atizapan de Zaragoza, Estado de M\u00e9xico 52926, Mexico"}]}],"member":"1968","published-online":{"date-parts":[[2021,3,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Tian, W., Liu, X., and Yu, W. (2018). Research progress of gas sensor based on graphene and its derivatives: A review. Appl. 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