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基于第一性原理计算的镍铜转炉冰铜电子结构与氧化机理

Electronic Structure and Oxidation Mechanism of Nickel-Copper Converter Matte from First-Principles Calculations.

作者信息

Tao Wen, Zhu Chuncheng, Xu Qian, Li Shenggang, Xiong Xiaolu, Cheng Hongwei, Zou Xingli, Lu Xionggang

机构信息

State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering, Shanghai University, 99 Shangda Road, Shanghai 200444, China.

CAS Key Laboratory of Low-Carbon Conversion Science and Engineering-Shanghai Advanced Research Institute, Chinese Academy of Sciences, 100 Haike Road, Shanghai 201210, China.

出版信息

ACS Omega. 2020 Aug 4;5(32):20090-20099. doi: 10.1021/acsomega.0c01713. eCollection 2020 Aug 18.

DOI:10.1021/acsomega.0c01713
PMID:32832763
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7439269/
Abstract

The structural and electronic properties of CuS and NiS present in nickel-copper converter matte and sulfides such as CuS, NiS, NiS, NiS, and NiS, likely existing as intermediates in the oxidative leaching of the matte, were investigated using first-principles calculations. Analyses of the total and partial density of states (DOS), with electron density and differential charge density, show that Cu-S and Ni-S bonds are of covalent character, and as the ratio of Ni/Cu to S decreases for the sulfides, Cu/Ni-3d orbital energies shift downward, while S-3p orbital energies shift upward. According to the values of their Cu/Ni-3d band centers, the oxidation activity decreases in the order CuS > NiS > NiS > NiS > NiS > NiS > CuS. This oxidation sequence leads to thermodynamically favorable substitution reactions between the nickel sulfides and Cu for obtaining more stable CuS, which is the theoretical basis of Sherritt Gordon's selective leaching process.

摘要

利用第一性原理计算研究了镍铜转炉冰铜中存在的CuS和NiS以及诸如CuS、NiS、NiS、NiS和NiS等硫化物的结构和电子性质，这些硫化物可能作为冰铜氧化浸出过程中的中间体存在。通过对态密度（DOS）的总态密度和分态密度以及电子密度和差分电荷密度的分析表明，Cu-S键和Ni-S键具有共价性质，并且随着硫化物中Ni/Cu与S的比例降低，Cu/Ni-3d轨道能量向下移动，而S-3p轨道能量向上移动。根据它们的Cu/Ni-3d带中心值，氧化活性按CuS>NiS>NiS>NiS>NiS>NiS>CuS的顺序降低。这种氧化顺序导致硫化镍与Cu之间发生热力学上有利的取代反应，以获得更稳定的CuS，这是谢里特·戈登选择性浸出工艺的理论基础。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/5f1dee955e25/ao0c01713_0011.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/83fd43c6087a/ao0c01713_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/27ee17c1f5f5/ao0c01713_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/dbd85f3d7858/ao0c01713_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/79bad9f87956/ao0c01713_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/b538ab414edd/ao0c01713_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/561c3337677b/ao0c01713_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bcb2/7439269/5f1dee955e25/ao0c01713_0011.jpg

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