【摘要】 以电镀废水中金属污染物离子的吸附为例，展示了如何在硕士研究生课程“环境纳米技术”中引入量子化学计算的知识，介绍其在材料筛选及吸附作用机理研究中的具体实践。通过金属离子Cr³⁺、Cu²⁺、Ni²⁺、Zn²⁺与配位剂CN^-离子在石墨烯及改性石墨烯表面吸附的教学实例，说明了吸附材料的前线分子轨道会影响吸附效果。Cu²⁺与Cu⁺以及Fe³⁺与Fe²⁺两组离子的吸附行为表明高价金属离子在碳材料表面具有更高的吸附能，这为筛选适宜碳材料进行单一离子选择性吸附提供了理论指导。将量子化学计算引入研究生课堂教学环节有助于提升学生的创新思维与创新能力，学会运用计算化学手段高效地设计实验，筛选适合于具体应用的功能材料，并更直观地开展机理研究。更多还原

【Abstract】 Based on the study of the adsorption behaviors of metal ions as contaminants in electroplating wastewater, the introduction of quantum chemistry calculation in the postgraduate environmental nanotechnology course was demonstrated.The application of quantum chemistry calculation in selecting adsorbents and their mechanism studies was elaborated. The comparison between the adsorption behaviors of metal ions i.e. Cr³⁺, Cu²⁺, Ni²⁺, and Zn²⁺ as well as the ligand CN^- on the surfaces of unmodified and modified graphenes proved that the frontier molecular orbital of the carbon-based adsorbents greatly affects the adsorption efficiency. The adsorption behaviors of Cu²⁺ and Cu⁺ as well as Fe³⁺ and Fe²⁺ indicated that high-valence metal ions represent higher adsorption energy on the surface of carbon-based adsorbents, providing a possibility of selecting suitable carbon-based adsorbents for selective adsorption of a certain ion. The introduction of quantum chemistry calculation in postgraduate education can help enhance the innovative thinking and creative ability in scientific research for the postgraduate students, and help them design experiments efficiently by means of computational chemistry, screen suitable functional materials, and study related mechanisms visually.更多还原