شماره ركورد كنفرانس :
4865
عنوان مقاله :
Density Functional Theory Calculations of CO2 Reduction Mechanism on Hybrid Photocatalyst Under Visible Light
پديدآورندگان :
S. Tafreshi S s.s.tafreshi@aut.ac.ir Amirkabir University of Technology , , Z. Moshfeghb , A moshfegh@sharif.edu , Sharif University of Technology , H. de Leeuw d N deleeuwn@cardiff.ac.uk Cardiff University؛
كليدواژه :
CH4 and CH3OH production , density functional theory , graphitic carbon nitride , photocatalytic CO2 reduction , silver phosphate.
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
Density functional Theory (DFT) calculations have been performed to investigate the electronic structure and photocatalytic activity of a hybrid Ag3PO4(111)/g-C3N4 structure, showing the enhancement of the photocatalytic activity of the Ag3PO4(111) surface and g-C3N4 sheet under the visible irradiation. The investigation of the reaction pathways for photocatalytic CO2 reduction on the Ag3PO4(111)/g-C3N4 nanocomposite demonstrate that this heterostructure thermodynamically exhibits a higher selectivity towards CH4 production than that of CH3OH.
