Assessing the gas sensing capability of undoped and doped aluminum nitride nanotubes

• Published in: Journal of molecular modeling 2024-05, Vol.30 (5), p.153-153, Article 153
• Main Authors: Saadh, Mohamed J., Ahmed, Abdulrahman T., Mahal, Ahmed, Chandra, Subhash, Almajed, Mohammed A., Alotaibi, Hadil Faris, Hamoody, Abdul-hameed M., Shakir, Maha Noori, Zainul, Rahadian
• Format: Article
• Language: English
• Subjects: Adsorption; Aluminum; Aluminum nitride; Carbon dioxide; Carbon monoxide; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; energy; Gas sensors; Gases; insulating materials; Insulation; Molecular Medicine; Nanotubes; Noble metals; Original Paper; Platinum; Sensitivity; Sensors; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05953-w

Context CO2 and CO gas sensors are very important to recognize the insulation situation of electrical tools. ToCO explore the application of noble metal doped of aluminum nitride nanotubes for gas sensors, DFT computations according to the first principal theory were applied to study sensitivity, adsorption attributes, and electronic manner. In this investigation, platinum-doped aluminum nitride nanotubes were offered for the first time to analyze the adsorption towards CO2 and CO gases. Firm construction of platinum-doped aluminum nitride nanotubes (Pt-AlNNT) was investigated in four feasible places, and the binding energy of firm construction is 1.314 eV. Respectively, the adsorption energy between the CO2 and Pt-AlNNT systems was − 2.107 eV, while for instance of CO, the adsorption energy was − 3.258 eV. The mentioned analysis and computations are considerable for studying Pt-AlNNT as a new CO2 and CO gas sensor for electrical tools insulation. The current study revealed that the Pt-AlNNT possesses high selectivity and sensitivity towards CO2 and CO. Methods In this research, Pt-doped AlNNT (Pt-AlNNT) has been studied as sensing materials of CO and CO2 for the first time. The adsorption process of Pt-AlNNT has been computed and analyzed through the DFT approach. DFT computations by using B3LYP functional and 6–31 + G* basis sets have been applied in the GAMESS code for sensing attributes, which contribute to potential applications.