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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

ChemistrySelect [online]

ISSN

2365-6549

e-ISSN

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Svazek periodika

1

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

12

Strana od-do

2730-2741

Kód UT WoS článku

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EID výsledku v databázi Scopus

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