2020
DOI: 10.1021/acsomega.0c01713
|View full text |Cite
|
Sign up to set email alerts
|

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

Abstract: The structural and electronic properties of Cu 1.96 S and Ni 3 S 2 present in nickel–copper converter matte and sulfides such as CuS, Ni 7 S 6 , NiS, Ni 3 S 4 , and NiS 2 , likely existing as intermediates in the oxidative leaching of the matte, were investigated using first-principles calculations. Analyses of the total and part… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1
1

Citation Types

0
6
0

Year Published

2021
2021
2024
2024

Publication Types

Select...
8
1

Relationship

1
8

Authors

Journals

citations
Cited by 15 publications
(7 citation statements)
references
References 45 publications
0
6
0
Order By: Relevance
“…4a, b ) than that in In 2 S 3 (Fig. 4d, e ), which leads to charge accumulation around In−S bonds and correspondingly higher covalency 53 .
Fig.
…”
Section: Resultsmentioning
confidence: 89%
“…4a, b ) than that in In 2 S 3 (Fig. 4d, e ), which leads to charge accumulation around In−S bonds and correspondingly higher covalency 53 .
Fig.
…”
Section: Resultsmentioning
confidence: 89%
“…Furthermore, the first high peak position 41 in the PDOS for Li s orbital of Li 4 SiO 4 , is closer to the E f compared with that for Ca s orbital of Ca 2 SiO 4 , implying that the outer electron of Li atoms in Li 4 SiO 4 can be transferred away easier than Ca atoms in Ca 2 SiO 4 .…”
Section: Resultsmentioning
confidence: 79%
“…Figure c,d clearly reveals an enhanced overlap of electron clouds between In and S atoms because indium is more likely to give electrons to reach a steady state. Simultaneously, the hybridization of the electron cloud between Sn and S becomes more pronounced than that in SnS/C, indicating that In can also provide more covalent characteristics to the Sn–S bond . The enhanced electronic coupling can be attributed to the deficient electronic structure of In [5s 2 5p 1 ].…”
Section: Resultsmentioning
confidence: 99%
“…Simultaneously, the hybridization of the electron cloud between Sn and S becomes more pronounced than that in SnS/C, indicating that In can also provide more covalent characteristics to the Sn−S bond. 42 The enhanced electronic coupling can be attributed to the deficient electronic structure of In [5s 2 5p 1 ]. As a result, the bond strength of In−S could be enhanced significantly because of the higher electronic hybridization between the In and S atoms.…”
Section: Analysis Of the Electrocatalytic Performances Bymentioning
confidence: 99%