Half-metallic ferromagnetism in Cu-doped zinc-blende ZnO from first principles study

Li, X.F.; Zhang, Jun; Xu, Bin; Yao, K.L.

doi:10.1016/j.jmmm.2011.08.042

Cited by 20 publications

(5 citation statements)

References 33 publications

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“…Additionally, Cu(110) surfaces have a higher density of step edges and undercoordinated sites, providing more reactive sites [58][59][60][61][62][63]. DFT studies have shown that the size of Cu and ZnO crystallites, along with the presence of defect states (like oxygen vacancies) in ZnO, can influence catalyst performance [64][65][66][67][68][69][70][71][72][73]. Smaller crystallites offer a higher density of active sites and a larger surface area.…”

Section: State-of-the-art Of Dft Work On Cu-zno Systemsmentioning

confidence: 99%

Theoretical Study on Copper Adsorption on ZnO Surfaces

Salmi,

Alshammari

2024

Preprint

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The study of Cu on ZnO surfaces is a topic of ongoing research due to the im-portance of Cu as a promoter in the low-temperature synthesis of methanol, the water-gas shift process, and methanol steam reforming. The role of ZnO in supporting the stabilization of the Cu atoms and promoting the CO2 hydrogenation reaction is multifaceted and involves a range of physical and chemical factors. In this work, we used density functional theory (DFT) calculations to investigate the Cu adsorption on ZnO surfaces on different sites. Bader charge analysis, adsorp-tion energy, and phonon inelastic neutron scattering (INS) associated with most stable systems were calculated and compared with previous theoretical and experimental results. We found that atomic Cu adsorption on hollow site of ZnO(111) is the most stable site and most favorable site for Cu adsorption comparing to other ZnO surfaces. This is due to the strong metal-oxygen interac-tion between Cu and the ZnO surface. We concluded that further studies are needed to investigate the catalytic activity of this catalyst under realistic reaction conditions with realistic models of Cu supported on ZnO.

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Section: State-of-the-art Of Dft Work On Cu-zno Systemsmentioning

confidence: 99%

Theoretical Study on Copper Adsorption on ZnO Surfaces

Salmi,

Alshammari

2024

Preprint

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“…According to table 2, the Cu adsorption on wurtzite ZnO surfaces shows higher stability compared to zinc blend ZnO surfaces because of higher sharing of electrons within wurtzite ZnO and higher ability to transfer charge from the Cu to wurtzite ZnO. Another reason is that wurtzite structure has a larger band gap, which make it more difficult for the Cu atom to lose electrons [54][55][56]. This means that the CO2 hydrogenation reaction requires the Cu atom to be in a reduced state (Cu+) on ZnO surface.…”

Section: Cu Adsorption On Zno(0001) (Zn-terminated) and Zno(000𝟏 ̅ ) ...mentioning

confidence: 99%

Theoretical study on copper adsorption on ZnO surfaces for CO2 hydrogenation to methanol

Salmi,

Vis,

Al-Harrasi

2023

Preprint

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The study of Cu on ZnO surfaces is a topic of ongoing research due to the importance of Cu as a promoter in the low-temperature synthesis of methanol, the water-gas shift process, and methanol steam reforming. The role of ZnO in supporting the stabilization of the Cu atoms and promoting the CO2 hydrogenation reaction is multifaceted and involves a range of physical and chemical factors. In this work, we used density functional theory (DFT) calculations to investigate the Cu adsorption on ZnO surfaces on different sites. Bader charge analysis, adsorption energy, and phonon inelastic neutron scattering (INS) associated with most stable systems were calculated and compared with previous theoretical and experimental results. We found that atomic Cu adsorption on hollow site of ZnO(111) is the most stable site and most favorable site for Cu adsorption comparing to other ZnO surfaces. This is due to the strong metal-oxygen interaction between Cu and the ZnO surface. The results suggest that the Cu/ZnO catalyst with Cu atoms at hollow site is most likely to be active for CO2 hydrogenation. We concluded that further studies are needed to investigate the catalytic activity of this catalyst under realistic reaction conditions with realistic models of Cu supported on ZnO.

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“…Recently, extensively studies have been investigated to control the properties of (DMS)s as Ti-doped AlP [5], Ca doped AlP [6], Cr doped AlP [7], Ga 1−x Mn x N and Ga 1−x Mn x As [8], p-type (Ga, Fe)N [9], V doped AlN [10], Cr-doped GaP [11], V-doped GaN [12], V-doped GaN [13], Mn-doped III-V [14], doped GaAs (Zinc Blende) [15], Ga 1-x Mn x P and Ga 1-x Mn x As [16], V-doped GaN [17], Cr-doped AlP [18], Cu -doped ZnO [19].…”

Section: Introductionmentioning

confidence: 99%