Abstract：
In this project, we have investigated the possibility of mimicking the natural photosynthesis, as well as sensing and adsorption application of aluminum decorated graphitic C3N4 (Al-g-C3N4) QDs (toward some air pollutants containing CO, CO2, and SO2). The results of the potential energy surface (PES) studies show that in all three adsorption processes, the energy changes are negative (-10.70 kcal mol-1, -16.81 kcal mol-1, and -79.97 kcal mol-1 for CO, CO2, and SO2 gasses, respectively). Thus, all of the adsorption processes (mainly SO2) are spontaneous. Moreover, the frontier molecular orbital (FMO) investigations indicate that the Al-g-C3N4 QD could be used as a suitable semiconductor sensor for detection of CO, and CO2 (as carbon oxides) in one hand, and SO2 gaseous species on the other hand. Finally, the results reveal that those QDs could be applied for artificial photosynthesis (in presence of CO2; Δμh-e = 1.43 V), and for water splitting process for the H2 generation (Δμh-e = 1.23 V) as a clean fuel for near future.
摘要：
在这个项目中,我们已经研究了模仿自然光合作用的可能性，以及铝装饰石墨C3N4（Al-g-C3N4）QDs的传感和吸附应用（对某些含CO的空气污染物，CO2和SO2)。势能面（PES）研究的结果表明，在所有三个吸附过程中，能量变化为负（CO为-10.70kcalmol-1，-16.81kcalmol-1和-79.97kcalmol-1，CO2和SO2气体，分别)。因此，所有的吸附过程(主要是SO2)都是自发的。此外，前沿分子轨道(FMO)研究表明Al-g-C3N4QD可以作为一种合适的CO检测半导体传感器,和二氧化碳（作为碳氧化物）在一方面，和SO2气态物质在另一方面。最后,结果表明，这些量子点可用于人工光合作用（在CO2存在下；Δμh-e=1.43V），以及用于产生H2的水分解过程（Δμh-e=1.23V），作为不久的将来的清洁燃料。
