(1. 內(nèi)蒙古科技大學(xué) 礦業(yè)與煤炭學(xué)院，包頭 014010；
2. 礦物加工科學(xué)與技術(shù)國家重點(diǎn)實(shí)驗室，北京 100160；
3. 內(nèi)蒙古自治區(qū)礦業(yè)工程重點(diǎn)實(shí)驗室，包頭 014010；
4. 中南大學(xué) 資源與生物工程學(xué)院，長沙 410083)
摘 要: 通過密度泛函理論(DFT)從原子層面計算研究了獨(dú)居石的表面性質(zhì)、電子結(jié)構(gòu)性質(zhì)和辛基羥肟酸(OHA)在其(100)面的吸附機(jī)理。結(jié)果表明：獨(dú)居石的(100)面在破碎和研磨中易于解理并穩(wěn)定存在，其禁帶寬度為3.87 eV，屬非導(dǎo)電性礦物；Ce原子為電子供體，O原子為電子受體，P—O鍵的共價性較強(qiáng)，Ce—O鍵的離子性較強(qiáng)；OHA可取代水分子在獨(dú)居石(100)面上以單核雙配位構(gòu)型形成五元環(huán)的穩(wěn)定吸附；吸附后O與Ce原子間生成了化學(xué)鍵，此化學(xué)鍵的生成主要源于O原子的2p軌道電子以及Ce原子的6s、5d軌道電子的貢獻(xiàn)。
關(guān)鍵字: 獨(dú)居石；電子結(jié)構(gòu)；辛基羥肟酸；吸附；密度泛函理論
（1. School of Mining and Coal Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China;
2. State Key Laboratory of Mineral Processing, Beijing 100160, China;
3. Inner Mongolia Key Laboratory of Mining Engineering, Baotou 014010, China;
4. School of Minerals Processing and Bioengineering, Central South University, Changsha 410083, China）
Abstract:The surface and electronic structure properties of monazite and the adsorption mechanism of octyl hydroxamic acid (OHA) on the (100) plane of monazite were studied by density functional theory (DFT) calculations from the atomic level. The results show that the (100) plane of monazite is easy to cleave and exist stably during crushing and grinding. The band gap of monazite is 3.87 eV, which is a non-conductive mineral. Ce atom is an electron donor, O atom is an electron acceptor, P—O bond exhibits strong covalent properties, and Ce—O bond exhibits strong ionic properties. OHA can replace water molecules to form a stable five-membered ring adsorption on the (100) plane of monazite via bidentate configuration. A chemical bond is formed between O and Ce atoms after adsorption. Its formation is mainly due to the contribution of 2p orbital electrons of O atom and 6s, 5d orbital electrons of Ce atom.
Key words: monazite; electronic structure; OHA; adsorption; DFT
