电子特性与吸附能之间关系的第一原理研究：黄铁矿和黄铜矿对黄原酸盐的吸附

IF 2.2 4区地球科学 Q2 GEOCHEMISTRY & GEOPHYSICS

Minerals Pub Date : 2024-07-25 DOI:10.3390/min14080749

Qiang Cui, Chongjun Liu, Zehui Gao, Tong Lu, Zhiqiang Zhao, Yangge Zhu, Guiye Wu

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引用次数: 0

摘要

本研究探讨了矿物表面活性位点的电子结构与其吸附能力之间的相关性。采用密度泛函理论（DFT）和浮选实验研究了黄铁矿（1 0 0）和砷黄铁矿（0 0 1）表面黄原酸乙酯的成键行为和吸附焓。结果表明，黄原酸乙酯在黄铁矿上的吸附比在砷黄铁矿上更明显。这种吸附是化学吸附，主要是通过黄原酸乙酯中硫的轨道和矿物表面铁的轨道发生的。与砷黄铁矿相比，黄铁矿表面铁原子的 d 波段中心更接近费米级；因此，黄铁矿表面的乙基黄原酸盐吸附强度比砷黄铁矿大。黄铁矿和砷黄铁矿的 d 波段中心与其吸附能力有直接关系。

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First Principle Study of the Relationship between Electronic Properties and Adsorption Energy: Xanthate Adsorption on Pyrite and Arsenopyrite

This study investigates the correlation between the electronic structure of the active sites on mineral surfaces and their adsorption capacity. Density functional theory (DFT) and flotation experiments are employed to examine the bonding behavior and adsorption enthalpy of ethylxanthate on pyrite (1 0 0) and arsenopyrite (0 0 1) surfaces. The results indicate that ethylxanthate adsorbs more significantly on pyrite than on arsenopyrite. The adsorption is chemical, primarily occurring through the orbitals of sulfur in the ethylxanthate and iron on the mineral surface. Compared to arsenopyrite, the d-band center of the iron atoms on the surface of pyrite is closer to the Fermi level; thus, the adsorption strength of ethylxanthate on the pyrite surface is greater than on arsenopyrite. The d-band centers of pyrite and arsenopyrite exhibit a direct relationship with their adsorption capacity.

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来源期刊

Minerals MINERALOGY-MINING & MINERAL PROCESSING

CiteScore

4.10

自引率

20.00%

发文量

1351

审稿时长

19.04 days

期刊介绍： Minerals (ISSN 2075-163X) is an international open access journal that covers the broad field of mineralogy, economic mineral resources, mineral exploration, innovative mining techniques and advances in mineral processing. It publishes reviews, regular research papers and short notes. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. There is no restriction on the length of the papers. The full experimental details must be provided so that the results can be reproduced.