Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study

Nafiu Suleiman; Vitus Atanga Apalangya; Bismark Mensah; Kwabena Kan-Dapaah; Abu Yaya

doi:10.3390/molecules29030557

Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study

Molecules. 2024 Jan 23;29(3):557. doi: 10.3390/molecules29030557.

Authors

Nafiu Suleiman¹, Vitus Atanga Apalangya², Bismark Mensah¹, Kwabena Kan-Dapaah³, Abu Yaya¹

Affiliations

¹ Department of Materials Science and Engineering, College of Basic and Applied Science (CBAS), University of Ghana, Accra P.O. Box LG 77, Ghana.
² Department of Food Process Engineering, College of Basic and Applied Science (CBAS), University of Ghana, Accra P.O. Box LG 77, Ghana.
³ Department of Biomedical Engineering, College of Basic and Applied Science (CBAS), University of Ghana, Accra P.O. Box LG 77, Ghana.

Abstract

This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO₂) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke's three-parameter, Lee-Yang-Parr) exchange-correlation functional at a 6-31G* basis set. This research investigates the adsorption behavior of CO₂ and CO molecules on pristine and silicon-doped aluminum nitride nanotubes (AlNNTs) and examines their implications for sensor applications. The study assesses each system's adsorption energy, sensing potential, and recovery time to gain insights into their binding strength and practical viability. For CO₂ adsorption on (5,5) AlNNT, significant adsorption energy of -24.36 kcal/mol was observed, indicating a strong binding to the nanotube surface, with a sensing potential of 8.95%. However, the slow recovery time of approximately 4.964 days may limit its real-time application. Si-(5,5) AlNNT exhibited a CO₂ adsorption energy of -19.69 kcal/mol, a sensing potential of 5.40%, and a relatively short recovery time of approximately 2.978 min, making it a promising candidate for CO₂ sensing. CO adsorption on (5,5) AlNNT showed an adsorption energy of -25.20 kcal/mol, a sensing potential of 9.095%, but a longer recovery time of approximately 20.130 days. Si-(5,5) AlNNT displayed a high CO adsorption energy of -20.78 kcal/mol, a sensing potential of 4.29%, and a recovery time of approximately 18.320 min. These findings provide insights into the adsorption characteristics of carbon molecules on AlNNTs, highlighting their potential for CO₂ and CO sensing applications.

Keywords: CO; CO2; HOMO–LUMO orbitals; density functional theory (DFT); nanotubes; sensors.

Grants and funding

This research was funded by the Building the next generation of African resesercher (BANGA-AFRICA project) University of Ghana, Legon with sponsorship from Carnegie Corporation of New York, USA. And The APC was funded by BANGA-AFRICA Project.