Nanomaterials as medicinal gas sensors described by density functional theory: a comprehensive review

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.