Using the aluminum decorated graphitic-C3N4 quantum dote (QD) as a sensor, sorbent, and photocatalyst for artificial photosynthesis; a DFT study

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; Δμ^h-e = 1.43 V), and for water splitting process for the H₂ generation (Δμ^h-e = 1.23 V) as a clean fuel for near future.

Keywords: Adsorption; Air pollutant; Al-doped g-C(3)N(4); Artificial photosynthesis; CO(2); Sensor.