这项研究通过使用混合功能进行DFT计算,研究了单壁(5,5)氮化铝纳米管((5,5)AlNNT)对一氧化碳(CO)和二氧化碳(CO2)气体分子的敏感性,具体来说,B3LYP(贝克的三参数,Lee-Yang-Parr)交换相关函数在6-31G*基集。这项研究调查了CO2和CO分子在原始和硅掺杂的氮化铝纳米管(AlNNT)上的吸附行为,并研究了它们对传感器应用的影响。该研究评估了每个系统的吸附能,感应电位,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CO2在(5,5)AlNNT上的吸附,观察到-24.36kcal/mol的显著吸附能,表明与纳米管表面有很强的结合,感应电位为8.95%。然而,大约4.964天的缓慢恢复时间可能会限制其实时应用。Si-(5,5)AlNNT表现出-19.69kcal/mol的CO2吸附能,5.40%的感应电位,相对较短的恢复时间约为2.978分钟,使其成为CO2传感的有前途的候选者。CO在(5,5)AlNNT上的吸附能为-25.20kcal/mol,9.095%的感应电位,但较长的恢复时间约为20.130天。Si-(5,5)AlNNT显示出高CO吸附能-20.78kcal/mol,感应电位为4.29%,和大约18.320分钟的恢复时间。这些发现为碳分子在AlNNTs上的吸附特性提供了见解,强调其在CO2和CO传感应用方面的潜力。
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.