In this study, the adsorption of PO43−, HPO42−, H₂PO4− 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.

中文翻译：

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磷酸根离子在 Co 和 Ni 掺杂石墨烯上吸附的 DFT 研究

本研究对 PO 的吸附43-, 高压氧42-, H ₂ PO4-已经通过密度泛函理论（DFT）计算研究了本征，Co掺杂和Ni掺杂的石墨烯。最终吸附距离、吸附能、电子密度和部分态密度的计算表明，本征石墨烯与磷酸根离子之间的吸附较弱，仅为物理吸附。然而，用 Ni 或 Co 掺杂石墨烯会大大增强其对磷酸根离子的吸附并导致化学吸附。结合对电导变化的分析，Ni掺杂石墨烯对磷酸根离子更加敏感，是一种很有前景的检测磷酸根离子的材料。