(北京礦冶研究總院礦物加工科學(xué)與技術(shù)國家重點(diǎn)實(shí)驗(yàn)室，北京100160)
摘 要: 基于密度泛函理論，通過Materials Studio軟件模擬計(jì)算赤鐵礦晶體結(jié)構(gòu)以及(001)解理面的電子結(jié)構(gòu)，研究其電子結(jié)構(gòu)對(duì)抑制劑吸附的影響，討論淀粉片段分子、水分子、氫氧根離子在赤鐵礦(001)表面的競爭吸附。結(jié)果表明：與水分子、氫氧根離子相比，淀粉更易在赤鐵礦表面吸附，且淀粉在赤鐵礦表面的吸附主要是通過氫鍵作用，這與實(shí)際研究相符。模擬計(jì)算結(jié)果為進(jìn)一步研發(fā)新型赤鐵礦抑制劑提供理論依據(jù)。
關(guān)鍵字: 密度泛函理論；赤鐵礦；反浮選；抑制劑；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
