Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia.
Department of Pathology, College of Medicine, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia.
J Mol Model. 2022 Apr 4;28(5):112. doi: 10.1007/s00894-022-05102-1.
B3LYP, B97D, and M06-2X density functionals are utilized for probing the effect of decorating X (X = Co, Ti, Sc, or Ca) metals on the sensing performance of an aluminum phosphide nanotube (AlPNT) in detecting the hydrazine (HZ) gas. We predict that the interaction of pristine AlPNT with HZ is physisorption, and our calculated sensing response (SR) of AlPNT is approximately 2.7. The adsorption energy of HZ changes from - 4.6 to - 21.0, - 21.9, - 22.4, and - 23.8 kcal/mol by decorating the Co, Ti, Sc, and Ca metals into the AlPNT surface, respectively. Also, Co, Ti, Sc, and Ca rise the SR to 22.5, 36.8, 50.4, and 89.0, respectively, indicating that by increasing the atomic radius of metals, the sensitivity is more increased. So, we concluded that Ca much more increases the sensitivity of AlPNT toward HZ. Our calculations demonstrate that the electrostatic interaction has the main contribution in the formation of HZ/X decorated AlPNT (X@AlPNT) complexes. The expected recovery time is 22.0 s for the HZ desorption from the Ca@AlPNT at 298 K. Finally, we found that all of the X@AlPNTs have superior sensing performance toward HZ compared to the X@carbon nanotubes.
B3LYP、B97D 和 M06-2X 密度泛函被用于研究在探测肼（HZ）气体时，在磷化铝纳米管（AlPNT）上修饰 X（X = Co、Ti、Sc 或 Ca）金属对传感性能的影响。我们预测，纯净的 AlPNT 与 HZ 之间的相互作用是物理吸附，我们计算得到的 AlPNT 传感响应（SR）约为 2.7。通过将 Co、Ti、Sc 和 Ca 金属修饰到 AlPNT 表面，HZ 的吸附能从-4.6 变为-21.0、-21.9、-22.4 和-23.8 kcal/mol。此外，Co、Ti、Sc 和 Ca 将 SR 分别提高到 22.5、36.8、50.4 和 89.0，这表明随着金属原子半径的增加，灵敏度得到了更大的提高。因此，我们得出结论，Ca 更能提高 AlPNT 对 HZ 的灵敏度。我们的计算表明，静电相互作用是 HZ/X 修饰的 AlPNT（X@AlPNT）复合物形成的主要贡献者。在 298 K 下，HZ 从 Ca@AlPNT 上脱附的预期恢复时间为 22.0 s。最后，我们发现所有的 X@AlPNTs 对 HZ 的传感性能都优于 X@碳纳米管。
