Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface: A first-principles investigation

Souvi, Sidi; Badawi, Michaël; Virot, François; Cristol, Sylvain; Cantrel, Laurent; Paul, Jean‐François

doi:10.1016/j.susc.2017.08.005

Cited by 15 publications

(5 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Hubbard correction with the parameter U of 3 eV is applied to the 3d electrons of Ti and Cr. The value of effective U about 3 eV is often used for Ti and Cr. , We also checked the effect of different U values on the electronic and transmission properties and obtained similar results (see Table S5 and Figure S9). The calculations of structure and electronic properties are carried out in the three-layer heterostructure: a CIPS monolayer sandwiched between two CrSe 2 or TiSe 2 monolayers.…”

Section: Computational Methodssupporting

confidence: 56%

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe₂/CuInP₂S₆/CrSe₂ Junction

Bai

Pan

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Magnetic tunnel junctions (MTJs), ferroelectric/antiferroelectric tunnel junctions (FTJs/AFTJs), and multiferroic tunnel junctions (MFTJs) have recently attracted significant interest for technological applications of nanoscale memory devices. Until now, most of them are based on perovskite oxide heterostructures with a relatively high resistance-area (RA) product and low resistance difference unfavorable for practical applications. The recent discovery of the two-dimensional (2D) van der Waals (vdW) ferroelectric (FE) and magnetic materials has opened a new route to realize tunnel junctions with high performance and atomic-scale dimensions. Here, using first-principles calculations, we propose a new type of 2D tunnel junction: an antiferroelectric magnetic tunnel junction (AFMTJ), which inherits the features of both MTJ and AFTJ. This AFMTJ is composed of monolayer CuInP2S6 (CIPS) sandwiched between 2D magnetic electrodes of CrSe2. The AFTJ with nonmagnetic electrodes of TiSe2 on both sides of CIPS and the asymmetric AFTJ with both CrSe2 and TiSe2 electrodes are also investigated. Based on quantum-mechanical modeling of the electronic transport, sizeable tunneling electroresistance effects and multiple nonvolatile resistance states are demonstrated. More importantly, a remarkably low RA product (less than 0.1 Ω·μm2) makes the proposed vdW AFMTJs superior to the conventional MFTJs in terms of their promising nonvolatile memory applications. Our calculations provide new guidance for the experiment and application of nanoscale memory devices.

show abstract

Section: Computational Methodssupporting

confidence: 56%

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe₂/CuInP₂S₆/CrSe₂ Junction

Bai

Pan

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

show abstract

“…Therefore, further work is required to probe the surface differences between ZnCO3 and ZnS in the interaction with water and DDA at the molecular level, which is responsible for the hydrophobicity and reactivity with DDA of smithsonite before and after sulfidization. In this communication, atomistic simulations can provide deeper understanding [33][34][35][36][37][38][39][40]. On the other hand, the AFM images showed that the particle surfaces became rougher; whether this change affects the rate of bubble-particle interactionand then flotation also needs further study.…”

Section: Sulfidization Mechanismmentioning

confidence: 97%

Improved Understanding of the Sulfidization Mechanism in Amine Flotation of Smithsonite: An XPS, AFM and UV–Vis DRS Study

Liu

Pei

Liu³

et al. 2020

Minerals

View full text Add to dashboard Cite

Sulfidization is required in the amine flotation of smithsonite; however, the sulfidization mechanism of smithsonite is still not fully understood. In this work, X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM) and UV–vis diffuse reflectance spectroscopy (UV–vis DRS) were used to characterize sulfidized and unsulfidized smithsonite. The XPS and UV–vis DRS analyses showed that smithsonite sulfidization is a transformation of ZnCO3 to ZnS on the smithsonite surfaces. However, this transformation is localized, resulting in the coexistence of ZnCO3 and ZnS or in the formation of ZnS island structures on the sulfidized smithsonite surfaces. AFM height imaging showed that sulfidization can substantially change the surface morphology of smithsonite; in addition, AFM phase imaging demonstrated that sulfidization occurs locally on the smithsonite surfaces. Based on our findings, it can be concluded that smithsonite sulfidization is clearly a heterogeneous solid–liquid reaction in which the solid product attaches at the surfaces of unreacted smithsonite. Smithsonite sulfidization involves heterogeneous nucleation and growth of ZnS nuclei. Moreover, the ZnS might nucleate and grow preferentially in the regions with high reactivity, which might account for the formation of ZnS island structures. In addition, sphalerite-structured ZnS is more likely to be the sulfidization product of smithsonite under flotation-relevantconditions, as also demonstrated by the results of our UV–vis DRS analyses. The results of this study can provide deeper insights into the sulfidization mechanism of smithsonite.

show abstract

“…Therefore, it is of paramount interest to investigate thoroughly the molecular mechanisms involved in the adsorption of flotation reagents since they are still poorly described. Atomistic simulations such as quantum mechanic simulations or classical molecular dynamic simulations have been playing this role for several years (Badawi et al, 2011;Souvi et al, 2017;Hessou et al, 2018;Berro et al, 2019). The different molecular simulation methods existing nowadays in theoretical physics and chemistry, which can be applied to froth flotation, have been critically reviewed recently (Foucaud et al, 2019a).…”

Section: With Helpful Perspectives Provided By Atomistic Simulationsmentioning

confidence: 99%

The Challenge of Tungsten Skarn Processing by Froth Flotation: A Review

et al. 2020

Self Cite

View full text Add to dashboard Cite

Recently, tungsten has drawn worldwide attention considering its high supply risk and economic importance in the modern society. Skarns represent one of the most important types of tungsten deposits in terms of reserves. They contain fine-grained scheelite (CaWO 4) associated with complex gangue minerals, i.e., minerals that display similar properties, particularly surface properties, compared to scheelite. Consistently, the froth flotation of scheelite still remains, in the twenty first century, a strong scientific, industrial, and technical challenge. Various reagents suitable for scheelite flotation (collectors and depressants, mostly) are reviewed in the present work, with a strong focus on the separation of scheelite from calcium salts, namely, fluorite, apatite, and calcite, which generally represent significant amounts in tungsten skarns. Albeit some reagents allow increasing significantly the selectivity regarding a mineral, most reagents fail in providing a good global selectivity in favor of scheelite. Overall, the greenest, most efficient, and cheapest method for scheelite flotation is to use fatty acids as collectors with sodium silicate as depressant, although this solution suffers from a crucial lack of selectivity regarding the above-mentioned calcium salts. Therefore, the use of reagent combinations, commonly displaying synergistic effects, is highly recommended to achieve a selective flotation of scheelite from the calcium salts as well as from calcium silicates.

show abstract

Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface: A first-principles investigation

Cited by 15 publications

References 34 publications

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe₂/CuInP₂S₆/CrSe₂ Junction

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe₂/CuInP₂S₆/CrSe₂ Junction

Improved Understanding of the Sulfidization Mechanism in Amine Flotation of Smithsonite: An XPS, AFM and UV–Vis DRS Study

The Challenge of Tungsten Skarn Processing by Froth Flotation: A Review

Contact Info

Product

Resources

About

Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface: A first-principles investigation

Cited by 15 publications

References 34 publications

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe2/CuInP2S6/CrSe2 Junction

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe2/CuInP2S6/CrSe2 Junction

Improved Understanding of the Sulfidization Mechanism in Amine Flotation of Smithsonite: An XPS, AFM and UV–Vis DRS Study

The Challenge of Tungsten Skarn Processing by Froth Flotation: A Review

Contact Info

Product

Resources

About

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe₂/CuInP₂S₆/CrSe₂ Junction

Van der Waals Antiferroelectric Magnetic Tunnel Junction: A First-Principles Study of a CrSe₂/CuInP₂S₆/CrSe₂ Junction