Research Information System
Inorganic Chemistry Communications, vol.155, 2023 (SCI-Expanded)
Spin-polarized density functional theory (DFT) calculations are employed to investigate the catalytic activity of the Al decorated C2N monolayer (Al@C2N) as a single atom catalyst for carbon monoxide (CO) oxidation. The binding energy of the Al atom in Al@C2N (-4.18 eV) is more than the cohesive energy of bulk Al system (-3.39 eV/atom), confirming the stability of the system. The energetic and ab initio molecular dynamics simulation analysis validates that the O2 and CO molecules are strongly anchored to Al@C2N surface. For CO oxidation, two well-known possible reaction pathways, Langmuir Hinshelwood (LH) and Eley Rideal (ER), are investigated. When comparing the energy of barriers for the rate determining step of the LH mechanism with the ER, the CO oxidation process occurs via the ER mechanism is most favorable with lower energy barrier value of 0.24 eV. The CO + O* → CO2 reaction is carried out by passing a low energy barrier of 0.07 eV, which is comparable to the performance of recently identified catalysts for CO oxidation, suggesting excellent catalytic-reactivity of the Al@C2N monolayer. These outcomes recommend that Al@C2N catalyst could be convenient in the development of non-noble metal catalysts for the sequestration of harmful CO molecules.