Handriela Hoff de Oliveira Sobrinho, Renato Eising, Ernesto Osvaldo Wrasse
{"title":"Nanomaterials as medicinal gas sensors described by density functional theory: a comprehensive review.","authors":"Handriela Hoff de Oliveira Sobrinho, Renato Eising, Ernesto Osvaldo Wrasse","doi":"10.4103/mgr.MEDGASRES-D-24-00121","DOIUrl":null,"url":null,"abstract":"<p><p>Using medical gas detectors offers a promising and non-invasive approach for the early identification of diseases. This technique provides a less painful and more accessible alternative to traditional diagnostic methods. In the development of these new detection methods, the use of nanomaterials as gas sensors has proven advantageous due to their large surface areas, which enhance reactivity and sensitivity in identifying volatile compounds. To evaluate the behavior of nanomaterials when in contact with medical gases, ab initio computational simulations based on density functional theory have shown to be effective. This literature review presents studies that have applied density functional theory to investigate intermolecular interactions between specific nanosystems and gases, such as toluene, hydrogen sulfide, ammonia, and nitric oxide. These studies have yielded promising results related to adsorption and dissociation energies, electronic properties, energy gaps, bond lengths, and charge transfer, suggesting the potential of nanomaterials as effective sensors for medical gas detection.</p>","PeriodicalId":18559,"journal":{"name":"Medical Gas Research","volume":" ","pages":"435-441"},"PeriodicalIF":3.0000,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12054671/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Medical Gas Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4103/mgr.MEDGASRES-D-24-00121","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/7 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MEDICINE, RESEARCH & EXPERIMENTAL","Score":null,"Total":0}
引用次数: 0
Abstract
Using medical gas detectors offers a promising and non-invasive approach for the early identification of diseases. This technique provides a less painful and more accessible alternative to traditional diagnostic methods. In the development of these new detection methods, the use of nanomaterials as gas sensors has proven advantageous due to their large surface areas, which enhance reactivity and sensitivity in identifying volatile compounds. To evaluate the behavior of nanomaterials when in contact with medical gases, ab initio computational simulations based on density functional theory have shown to be effective. This literature review presents studies that have applied density functional theory to investigate intermolecular interactions between specific nanosystems and gases, such as toluene, hydrogen sulfide, ammonia, and nitric oxide. These studies have yielded promising results related to adsorption and dissociation energies, electronic properties, energy gaps, bond lengths, and charge transfer, suggesting the potential of nanomaterials as effective sensors for medical gas detection.
期刊介绍:
Medical Gas Research is an open access journal which publishes basic, translational, and clinical research focusing on the neurobiology as well as multidisciplinary aspects of medical gas research and their applications to related disorders. The journal covers all areas of medical gas research, but also has several special sections. Authors can submit directly to these sections, whose peer-review process is overseen by our distinguished Section Editors: Inert gases - Edited by Xuejun Sun and Mark Coburn, Gasotransmitters - Edited by Atsunori Nakao and John Calvert, Oxygen and diving medicine - Edited by Daniel Rossignol and Ke Jian Liu, Anesthetic gases - Edited by Richard Applegate and Zhongcong Xie, Medical gas in other fields of biology - Edited by John Zhang. Medical gas is a large family including oxygen, hydrogen, carbon monoxide, carbon dioxide, nitrogen, xenon, hydrogen sulfide, nitrous oxide, carbon disulfide, argon, helium and other noble gases. These medical gases are used in multiple fields of clinical practice and basic science research including anesthesiology, hyperbaric oxygen medicine, diving medicine, internal medicine, emergency medicine, surgery, and many basic sciences disciplines such as physiology, pharmacology, biochemistry, microbiology and neurosciences. Due to the unique nature of medical gas practice, Medical Gas Research will serve as an information platform for educational and technological advances in the field of medical gas.