The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10336401" target="_blank" >RIV/00216208:11310/16:10336401 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1002/slct.201600422" target="_blank" >http://dx.doi.org/10.1002/slct.201600422</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/slct.201600422" target="_blank" >10.1002/slct.201600422</a>

Result language

angličtina

Original language name

The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces

Original language description

Covellite (CuS) is a transition metal chalcogenide mineral, its structure can be described as a succession of planar CuS layers and Cu2S2 double layers. The success of the synthesis of the covellite nanoparticles enhanced their properties with potential applications in energy production and catalysis. Furthermore, covellite is involved in reactions of environmental importance and in the hydrometallurgical process for copper extraction. Investigations of the surface properties with relaxation/reconstruction are crucial for understanding its stability and chemical reactivity. Three different cleavage planes along (001) direction leading to the exposition of the sulfur and copper atoms were investigated under DFT/Plane Waves formalism. Five reconstructed/relaxed surfaces arising from the cleavage planes were studied. The C surfaces related to the CuMINUS SIGN S (trigonal planar) cleavage are the most favored. A stable planar graphene-like monolayer (1L-CuS) was predicted to exist from the large surface relaxation. CuMINUS SIGN Cu bonding was predicted to exist for the B surface related to the Cu(2)-S(2) cleavage with distances between 2.44 and 2.80 Å. The [S4]2MINUS SIGN polysulfide was also formed in the B surface reconstruction indicating that the sulfur is oxidized leading to the reduction of the copper. Topological analysis (QTAIM and ELF) were performed to understand the nature of the chemical bonding and provide new insights about its chemical reactivity.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

ChemistrySelect [online]

ISSN

2365-6549

e-ISSN

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Volume of the periodical

1

Issue of the periodical within the volume

11

Country of publishing house

DE - GERMANY

Number of pages

12

Pages from-to

2730-2741

UT code for WoS article

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EID of the result in the Scopus database

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