Suleiman Nafiu, Apalangya Vitus Atanga, Mensah Bismark, Kan-Dapaah Kwabena, Yaya Abu
Department of Materials Science and Engineering, College of Basic and Applied Science (CBAS), University of Ghana, Accra P.O. Box LG 77, Ghana.
Department of Food Process Engineering, College of Basic and Applied Science (CBAS), University of Ghana, Accra P.O. Box LG 77, Ghana.
Molecules. 2024 Jan 23;29(3):557. doi: 10.3390/molecules29030557.
This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO) 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 CO 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 CO 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 CO 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 CO 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 CO and CO sensing applications.
本研究通过使用杂化泛函，具体而言，在6 - 31G*基组下采用B3LYP（贝克三参数、李-杨-帕尔）交换相关泛函进行密度泛函理论（DFT）计算，研究了单壁（5,5）氮化铝纳米管（（5,5）AlNNTs）对一氧化碳（CO）和二氧化碳（CO₂）气体分子的敏感性。本研究调查了CO和CO₂分子在原始的和硅掺杂的氮化铝纳米管（AlNNTs）上的吸附行为，并研究了它们在传感器应用中的意义。该研究评估了每个系统的吸附能、传感潜力和恢复时间，以深入了解它们的结合强度和实际可行性。对于CO在（5,5）AlNNT上的吸附，观察到显著的吸附能为-24.36千卡/摩尔，表明与纳米管表面有很强的结合，传感潜力为8.95%。然而，约4.964天的缓慢恢复时间可能会限制其实时应用。硅掺杂的（5,5）AlNNT表现出CO吸附能为-19.69千卡/摩尔，传感潜力为5.40%，以及相对较短的恢复时间约为2.978分钟，使其成为CO传感的有前途的候选材料。CO在（5,5）AlNNT上的吸附显示吸附能为-25.20千卡/摩尔，传感潜力为9.095%，但恢复时间较长约为20.130天。硅掺杂的（5,5）AlNNT显示出较高的CO吸附能为-20.78千卡/摩尔，传感潜力为4.29%，以及恢复时间约为18.320分钟。这些发现提供了对碳分子在AlNNTs上吸附特性的见解，突出了它们在CO和CO₂传感应用中的潜力。
