(北京矿冶研究总院矿物加工科学与技术国家重点实验室，北京100160)
摘 要: 基于密度泛函理论，通过Materials Studio软件模拟计算赤铁矿晶体结构以及(001)解理面的电子结构，研究其电子结构对抑制剂吸附的影响，讨论淀粉片段分子、水分子、氢氧根离子在赤铁矿(001)表面的竞争吸附。结果表明：与水分子、氢氧根离子相比，淀粉更易在赤铁矿表面吸附，且淀粉在赤铁矿表面的吸附主要是通过氢键作用，这与实际研究相符。模拟计算结果为进一步研发新型赤铁矿抑制剂提供理论依据。
关键字: 密度泛函理论；赤铁矿；反浮选；抑制剂；淀粉
（State Key Laboratory of Mineral Processing, Beijing General Research Institute of Mining and Metallurgy,
Beijing 100160, China）
Abstract:The crystal structure of hematite and its (001) cleave surface were studied, and their electronic structure calculation were carried out by Materials Studio (MS) based on density functional theory (DFT). The effects of electronic structure on the adsorption of depressant were investigated. And the competitive adsorptions of starch fragment, water and hydroxyl ions on (001) surface of hematite were discussed. The results show that starch fragment is easier to adsorb on the hematite surface than water and hydroxyl ions, and the adsorption of starch on hematite surface is mainly hydrogen bonding, which matches with experiment results. The calculating results provide a fundamental theoretical basis for the further development of new hematite depressants.
Key words: density functional theory; hematite; reverse-flotation; depressant; starch
