Photocatalytic activity of V2O5/ZnV2O6 catalysts and its origin: Insights into enhanced photocatalytic mechanisms via DFT study

First principles calculation of the ZnV2O6(001) surface terminations: the thermodynamic stability and electronic structure study

“…Therefore, prior research has predominantly used E-termination links in relevant modeling investigations. 6,7…”

“…PAW potentials were used for the Zn valence states of 3d 10 2s 2 , O valence states of 2s 2 and 2p 4 , and V valence states of 3d 3 and 4s 2 . The reason we picked PBE is that PBE gives accurate cell parameters compared to experiment values for bulk ZnV 2 O 6 crystal, 6 and the bandgap predicted at the optimized minimum structure from PBE is accurate. 5 Our previous research has also shown that the GGA-PBE functional can accurately assess the bandgap of bulk ZnV 2 O 6 crystals, 5 hence, we utilized it for geometric optimization.…”

“…ZnV 2 O 6 is a potential material for photocatalysts, as evidenced by several studies. [5][6][7][8] ZnV 2 O 6 nanostructures have been found to be effective photocatalysts [9][10][11][12][13] and solar hydrogen generation materials. 14 They also exhibit good performance in lithium-ion batteries.…”