A DFT study of copper-oxide clusters embedded in dry and water-immersed siliceous mordenite

Antúnez-García, Joel; Galván, D. H.; Petranovskii, Vitalii; Posada-Amarillas, Álvaro

doi:10.1016/j.commatsci.2015.04.054

Cited by 9 publications

(2 citation statements)

References 43 publications

(40 reference statements)

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“…Theoretical calculations were based on DFT method to obtain the Mulliken charges (MC) and partial density of states (PDOS) considering the Perdew-Burke-Ernzerhof (PBE) gradient-corrected functional (Perdew et al, 1996;Antúnez-García et al, 2015). Simulation started with the unit cell of bulk MgO (group Fm-3m), and it was adjusted by isomorphic substitution of Mg atoms by Al atoms to build the distinct solid solutions.…”

Section: Methodsmentioning

confidence: 99%

ISOMORPHIC SUBSTITUTION OF Mg2+ BY Al3+ ON MgO: EFFECTS ON BASICITY, TEXTURAL PROPERTIES AND MICROSTRUCTURE

Cabrera¹

2018

Rev.Mex.Ing.Quim.

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Section: Methodsmentioning

confidence: 99%

ISOMORPHIC SUBSTITUTION OF Mg2+ BY Al3+ ON MgO: EFFECTS ON BASICITY, TEXTURAL PROPERTIES AND MICROSTRUCTURE

Cabrera¹

2018

Rev.Mex.Ing.Quim.

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“…There are similar studies on the properties of copper clusters [60,61]. A theoretical study of different copper oxide clusters in the main channel of mordenite was carried out on the basis of the calculations for periodic density functional theory [62].…”

Section: Znmor-ac Cuomentioning

confidence: 99%

Mordenite-Supported Ag+-Cu2+-Zn2+ Trimetallic System: A Variety of Nanospecies Obtained via Thermal Reduction in Hydrogen Followed by Cooling in an Air or Hydrogen Atmosphere

et al. 2022

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Multimetallic systems, instead of monometallic systems, have been used to develop materials with diverse supported species to improve their catalytic, antimicrobial activity, etc., properties. The changes in the types of nanospecies obtained through the thermal reduction of ternary Ag+-Cu2+-Zn2+/mordenite systems in hydrogen, followed by their cooling in an air or hydrogen atmosphere, were studied. Such combinations of trimetallic systems with different metal content, variable ratios (between them), and alternating atmosphere types (during the cooling after reducing the samples in hydrogen at 350 °C) lead to diversity in the obtained copper and silver nanospecies. No reduction of Zn2+ was evidenced. A low silver content leads to the formation of reduced silver clusters, while the formation of nanoparticles of a bigger size takes place in the trimetallic samples with high silver content. The cooling of the reduced trimetallic samples in the air causes the oxidation of the obtained metallic clusters and silver and copper nanoparticles. In the case of copper, such conditions lead to the formation of mainly copper (II) oxide, while the silver nanospecies are converted mainly into clusters and nanoparticles. The zinc cations provoked changes in the mordenite matrix, which was associated with the formation of point oxygen defects in the mordenite structure and the formation of surface zinc oxide sub-nanoparticles in the samples cooled in the air.

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Analysis of theoretical and experimental X-ray diffraction patterns for distinct mordenite frameworks

et al. 2019

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A DFT study of copper-oxide clusters embedded in dry and water-immersed siliceous mordenite

Cited by 9 publications

References 43 publications

ISOMORPHIC SUBSTITUTION OF Mg2+ BY Al3+ ON MgO: EFFECTS ON BASICITY, TEXTURAL PROPERTIES AND MICROSTRUCTURE

ISOMORPHIC SUBSTITUTION OF Mg2+ BY Al3+ ON MgO: EFFECTS ON BASICITY, TEXTURAL PROPERTIES AND MICROSTRUCTURE

Mordenite-Supported Ag+-Cu2+-Zn2+ Trimetallic System: A Variety of Nanospecies Obtained via Thermal Reduction in Hydrogen Followed by Cooling in an Air or Hydrogen Atmosphere

Analysis of theoretical and experimental X-ray diffraction patterns for distinct mordenite frameworks

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