【摘要】 为了降低有害金属铬离子(Cr²⁺)对水体的污染，应用密度泛函理论研究了黑磷烯对铬离子的吸附行为。以纯净、硼（B）掺杂、硅（Si）掺杂、硫（S）掺杂的4种黑磷烯体系为研究对象，探究了掺杂对黑磷烯吸附Cr²⁺行为的影响，目的是想通过掺杂来提高黑磷烯对Cr²⁺的吸附能力，得到理想的吸附材料。对纯净、B掺杂、Si掺杂、S掺杂的4种黑磷烯及其吸附Cr²⁺体系进行了结构优化，优化后的结果表明：Cr²⁺在纯净和掺杂黑磷烯上的稳定吸附位置均是褶皱六边形顶部的空心位置。吸附能、态密度、电荷转移、键级的计算结果表明：纯净的黑磷烯对Cr²⁺有吸附作用，掺杂S可以有效提高黑磷烯对Cr²⁺的吸附能力，增强黑磷烯与Cr²⁺之间的共价键和离子键作用。综上，S掺杂的黑磷烯可以用作Cr²⁺的吸附材料。更多还原

【Abstract】 In order to reduce the pollution of harmful metal chromium ions to water,the adsorption behavior of black phosphorus to chromium ions was studied by density functional theory.The pure,B-doped,Si-doped,S-doped black phosphorus nanosheets were taken as the research objects,the influence of the doping on the adsorption behavior of black phosphorus to Cr²⁺ was explored.The purpose of this study is to enhance the adsorption capacity of black phosphorus to Cr²⁺ by the doping to obtain the ideal adsorption material.The structures of the pure,B-doped,Si-doped,S-doped black phosphorus and their adsorption Cr²⁺ systems are optimized.The optimized results show that the stable adsorption sites of Cr²⁺ on the pure and doped black phosphorus are all hollow sites on top of a puckered hexagon.The calculated results of adsorption energy,density of state,charge transfer,bond level show that pure black phosphorene has a strong adsorption effect on Cr²⁺ ,the adsorption capacity of black phosphorus to Cr²⁺ was improved by doping S.Doping S can effectively improve the adsorption capacity of black phosphorene to Cr²⁺ and enhance the covalent and ionic bond between black phosphorene and Cr²⁺ .In conclusion,Sdoped black phosphorus can be used as the adsorption material of Cr²⁺ .更多还原