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- Title
A DFT Investigation of the Adsorption of Phosphate Ions on Co- and Ni-Doped Graphene.
- Authors
Zhang, Yan; Zhang, Hong; Chen, Tao; Zhang, Zhiming; An, Libao
- Abstract
In this study, the adsorption of PO 4 3 − , HPO 4 2 − , H2PO 4 − on intrinsic, Co-doped and Ni-doped graphene has been investigated through density functional theory (DFT) calculations. Computing of final adsorption distance, adsorption energy, electron density and partial density of states shows that the adsorption between intrinsic graphene and phosphate ions is weak, and it is only physical adsorption. However, doping graphene with Ni or Co greatly enhances its adsorption with phosphate ions and leads to chemisorption. Combined with the analysis on the variation in conductance, Ni-doped graphene is more sensitive to and thus a promising material for detecting phosphate ions. The doped Co or Ni atom forms a bump on the surface of graphene. After adsorption, the configuration and adsorption distance of phosphate ions change significantly. The distance between O atoms and dopant atoms is close enough to produce chemical bonds, leading to chemisorption between phosphate ions and Co/Ni-doped graphene.
- Subjects
CHEMICAL bonds; PHYSISORPTION; ADSORPTION (Chemistry); IONS; ELECTRON density; GRAPHENE
- Publication
NANO, 2021, Vol 16, Issue 9, p1
- ISSN
1793-2920
- Publication type
Article
- DOI
10.1142/S1793292021501058