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

Abstract

We studied the surface structure and relative stability of ZnV2O6(001) using a thermodynamic technique based on density functional theory(DFT). The Zn-V-O surface phase diagrams of various surface terminations were built...

Ab Initio Quantum Dynamics Simulation of the Impact of Graphene on the Carrier Lifetime of the ZnV2O6 Photocatalyst

“…A potential material for photocatalysts is ZnV 2 O 6 . 13,14 ZnV 2 O 6 nanostructures can be employed as photocatalysts, 15 hydrogen storage materials, 16 etc. and have outstanding charge and discharge performance in lithium-ion batteries.…”

“…For a number of significant reactions, it has been used as a photocatalyst. [13][14][15]18 The influencing mechanism of graphene on the carrier lifetime of ZnV 2 O 6 is crucial. A thorough grasp of the connection between material structure and performance is necessary for rational materials design.…”

“…ZnV 2 O 6 material has drawn more interest as a photoactive material due to reports that it exhibits great efficiency in charge carrier separation and carrier lifetime. For a number of significant reactions, it has been used as a photocatalyst. − , The influencing mechanism of graphene on the carrier lifetime of ZnV 2 O 6 is crucial. A thorough grasp of the connection between material structure and performance is necessary for rational materials design.…”

“…The structural characteristics of the ZnV 2 O 6 crystal structure can be maintained along the (001) crystal plane. In previous studies, 14 we cut the ZnV 2 O 6 (001) crystal plane and studied the stability of the surface terminals exposed to different atoms in the (001) crystal plane. Therefore, in this paper, we adopted a relatively stable surface terminal model exposed to oxygen atoms in the (001) crystal plane and combined it with graphene to form a heterojunction structure.…”

“…The heterojunction structure based on vanadate ZnV 2 O 6 offers good charge separation and exciton characteristics in this regard. A potential material for photocatalysts is ZnV 2 O 6 . , ZnV 2 O 6 nanostructures can be employed as photocatalysts, hydrogen storage materials, etc. and have outstanding charge and discharge performance in lithium-ion batteries .…”