辉铋矿表面各向异性水吸附的密度泛函理论研究

现代矿业 ›› 2026, Vol. 42 ›› Issue (09): 96-105.

辉铋矿表面各向异性水吸附的密度泛函理论研究

钟若翀匡敬忠

江西理工大学矿业工程学院

出版日期:2026-09-25 发布日期:2026-10-10

Study on Density Functional Theory of Anisotropic Water Adsorption on Bismuthinite Surface

ZHONG Ruochong KUANG Jingzhong

School of Mining Engineering，Jiangxi University of Science and Technology

Online:2026-09-25 Published:2026-10-10

摘要/Abstract

摘要： 为了探究辉铋矿的表面润湿特性，针对辉铋矿表面各向异性理论研究尚缺乏的问题，采用基于密度泛函理论的模拟计算，从原子尺度系统研究了单个水分子、单层水分子和多层水分子在辉铋矿不同晶面上的吸附行为，并通过吸附能、态密度等分析对不同晶面的差异进行了探讨。研究结果表明：辉铋矿（100）面和（120）面吸附单个水分子的吸附能分别为-103.66 kJ/mol 和-94.85 kJ/mol，是疏水“表面”；（010）面吸附单个水分子的吸附能为 14.9 kJ/mol，是亲水“棱面”；单层水分子在（010）面上主要以氢键作用且未形成明显吸附；在（100）面和（120）面上，水分子与暴露的 Bi 原子吸附成键，在暴露 S 位点以氢键形式作用；多层水分子在（010）面时，z 方向水分子间的氢键削弱了其与表面的作用，而在（100）面和（120）面上吸附键的平均键长缩短，表明多层水分子在亲水表面的吸附作用更强。该研究揭示了辉铋矿不同晶面的亲疏水性差异，可为其浮选高效回收提供理论补充。

关键词: 辉铋矿, 密度泛函理论, 各向异性, 水吸附

Abstract: In order to explore the surface wetting characteristics of bismuthinite，aiming at the prob⁃ lem that the theoretical research on the surface anisotropy of bismuthinite is still vacant，the adsorption be⁃ havior of single water molecule，monolayer water molecule and multi-layer water molecule on different crystal surfaces of bismuthinite is systematically studied from the atomic scale by using the simulation cal⁃ culation based on density functional theory，and the differences of different crystal surfaces are discussed by adsorption energy and density of states.The results show that the adsorption energy of a single water mol⁃ ecule adsorbed on the（100）and（120）surfaces of bismuthinite is -103.66 kJ/mol and -94.85 kJ/mol， respectively，which is a hydrophobic“surface”. The adsorption energy of a single water molecule on the （010）surface is 14.9 kJ/mol，which is a hydrophilic“edge”.The monolayer water molecules on the（010） surface are mainly hydrogen bonding and no obvious adsorption is formed. On the（100）and（120）surfac⁃ es，water molecules are adsorbed on the exposed Bi atoms，and interact in the form of hydrogen bonds at the exposed S sites.When multilayer water molecules are on the（010）surface，the hydrogen bonds be⁃ tween water molecules in the z direction weaken their interaction with the surface，while the average bond length of the adsorption bond on the（100）and（120）surfaces is shortened，indicating that the adsorption of multilayer water molecules on the hydrophilic surface is stronger.This study reveals the difference in hy⁃ drophilicity and hydrophobicity of different crystal planes of bismuthinite，which can provide a theoretical supplement for its efficient flotation recovery.

Key words: bismuthinite, density functional theory, anisotropy, water adsorption

钟若翀, 匡敬忠. 辉铋矿表面各向异性水吸附的密度泛函理论研究[J]. 现代矿业, 2026, 42(09): 96-105.

ZHONG Ruochong KUANG Jingzhong. Study on Density Functional Theory of Anisotropic Water Adsorption on Bismuthinite Surface[J]. Modern Mining, 2026, 42(09): 96-105.

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