为了研究铂改性石墨烯吸附烟气中汞及其化合物的吸附能以及吸附稳定后原子间的相互作用力，基于量子化学的理论，建立铂改性石墨烯模型，应用量子化学密度泛函PBE，使用量子化学软件ORCA计算铂改性石墨烯与烟气中的Hg、HgCl、HgCl2、HgBr和HgBr2的吸附，得到稳定的吸附构型和吸附能，并对吸附构型进行了分子中的原子理论（Atoms in Molecule，AIM）分析。研究表明：铂改性石墨烯吸附单质汞为物理吸附，吸附HgCl、HgCl2、HgBr、HgBr2为化学吸附；单质Hg、HgCl、HgCl2、HgBr2与铂改性石墨烯存在介于共享和闭壳层之间的金属键。铂改性石墨烯是一种可靠、良好的新型吸附剂材料，对工程实践具有指导意义。

Coal-fired power plants emit heavymetal pollutants when they generate electricity.Mercury is greatly harmful to the environment due to its high volatility and bioaccumulation.In order to study the adsorption energy and adsorption interaction properties of Hg and its compounds in platinum-modified grapheneadsorption coal-fired flue gas,a platinum modified graphene model is established by the theory of quantum chemistry.Quantum chemical density functional PBE method is applied and ORCA software is used to calculate the reaction between platinum-modified graphene and Hg,HgCl,HgCl2,HgBr,and HgBr2 in the flue gas.Simultaneously the configuration after adsorption is analyzed by AIM (Atoms in Molecule).Studies have shown that platinum-modified graphene adsorption of elemental mercury is physical adsorption,while the adsorptions of HgCl,HgCl2,HgBr,and HgBr2 are chemical adsorptions.The chemical bonds between the atoms are analyzed by AIM and it is found that elemental Hg,HgCl,HgCl2,HgBr2,and platinum modified graphene have metal bonds that interact between the shared and closed shell layers.By analyzing the chemical bonds and adsorption energy between the adsorbents,a reliable and good new adsorbent material is proposed.

TQ546.5

北京市自然科学基金（2182066）；河北省自然科学基金（B2018502067）