(1. 紫金礦業(yè)集團(tuán)股份有限公司，龍巖 364200；2. 廣西大學(xué) 資源與冶金學(xué)院，南寧 530004；
3. 廣西大學(xué) 物理科學(xué)與工程技術(shù)學(xué)院，南寧 530004)
摘 要: 采用密度泛函理論方法研究硫空位和鐵空位缺陷對(duì)氫氧根和羥基鈣在黃鐵礦表面吸附的影響。計(jì)算結(jié)果表明，鐵空位能減弱氫氧根的吸附，硫空位能促進(jìn)氫氧根的吸附，而鐵空位和硫空位缺陷都能增強(qiáng)羥基鈣在黃鐵礦表面的吸附。氫氧根在硫空位缺陷形成的活性鐵原子上的吸附能力比在鐵空位缺陷形成的活性硫原子上的吸附能力強(qiáng)。對(duì)于羥基鈣分子，在硫空位缺陷存在的情況下氧原子與黃鐵礦表面鐵原子成鍵，在鐵空位缺陷存在的情況下鈣原子與周圍的硫原子發(fā)生作用，從而促進(jìn)了鈣原子在黃鐵礦表面空位缺陷處的吸附。
關(guān)鍵字: 黃鐵礦表面；空位缺陷；吸附；浮選
（1. Zijin Mining Group Co., Ltd., Longyan 364200, China;
2. College of Resources and Metallurgy, Guangxi University, Nanning 530004, China;
3. College of Physics Science and Engineering, Guan）
Abstract:The effects of S-vacancy and Fe-vacancy on the adsorption of hydroxyl and hydroxyl calcium on the pyrite surface were investigated, respectively, by density functional theory (DFT). The calculation results indicate that Fe-vacancy can weaken the adsorption of hydroxyl, and S-vacancy can enhance the adsorption of hydroxyl calcium. Both Fe-vacancy and S-vacancy can enhance the adsorption of hydroxyl calcium on the pyrite surface. The adsorption of hydroxyl on the iron site resulted from S-vacancy is stronger than that of the sulphur site resulted from Fe-vacancy. For the hydroxyl calcium molecule, the oxygen atom bonds with the iron atom on the pyrite surface containing S-vacancy, and the calcium atom bonds with the sulphur atom around the Fe-vacancy, which enhances the adsorption of calcium on the pyrite surface.
Key words: pyrite surface; vacancy defect; adsorption; flotation
