Interfacial microstructures and adsorption mechanisms of benzohydroxamic acid on Pb2+-activated cassiterite (1 1 0) surface
TL;DR: In this paper, the interfacial microstructures and adsorption mechanisms of benzohydroxamic acid (BHA) on Pb2+-activated cassiterite (1.1.0) surface were investigated by means of Raman spectroscopy, atomic force microscopy (AFM), X-ray photoelectron spectra, high-resolution transmission electron microscopy, and density functional theory (DFT) calculations.
About: This article is published in Applied Surface Science.The article was published on 2021-03-01. It has received 11 citations till now. The article focuses on the topics: X-ray photoelectron spectroscopy & Adsorption.
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TL;DR: In this article, the effects of hydration on the adsorption of benzohydroxamic acid (BHA) onto the oxide mineral surface before and after lead-ion activation are investigated by first-principles calculations, owing to its importance in the field of flotation.
Abstract: The strategy of enhancing the surface activity by preadsorption of metal ions (surface activation) is an effective way to promote the adsorption of surfactant on surfaces, which is very important in surface process engineering. However, the adsorption mechanism of surfactant (collector) on the surface preadsorbed by metal ions in the explicit solution phase is still poorly understood. Herein, the effects of hydration on the adsorption of benzohydroxamic acid (BHA) onto the oxide mineral surface before and after lead-ion activation are investigated by first-principles calculations, owing to its importance in the field of flotation. The results show that the direct adsorption of BHA on the hydrated surface is not thermodynamically allowed in the absence of metal ions. However, the adsorption of BHA onto the lead-ion-activated surface possesses a very low barrier and a very negative reaction energy difference, indicating that the adsorption of BHA on hydrated Pb2+ at cassiterite surface is very favorable in both thermodynamics and kinetics. In addition, the adsorption of BHA results in the dehydration of hydrated Pb2+. More interestingly, the surface hydroxyl groups could participate in and may promote the coordination adsorption through proton transfer. This work sheds some new lights on understanding the roles of interfacial water and the mechanisms of metal-ion surface activation.
21 citations
TL;DR: In this paper, the surface coordination interactions of BHA with the lead ion [Pb(II)] adsorbed on the cassiterite surface were investigated by first-principles calculations due to its great significance in froth flotation.
Abstract: Surface coordination chemistry is important in areas such as adsorption, separation, and catalysts. In this work, surface coordination interactions of benzohydroxamic acid (BHA) with the lead ion [Pb(II)] adsorbed on the cassiterite surface have been investigated by first-principles calculations due to its great significance in froth flotation. Cluster calculations show that BHA possesses the weakest chelation with Pb(II) due to the electron withdrawal ability of the benzyl ring in comparison with other hydroxamic acids. Pb(II) thermodynamically prefers to react with the cassiterite surface rather than BHA. On the other hand, the partial density of states and the atomic overlap populations have consistently verified that the adsorption of BHA results in a better symmetry in electron densities than the hydrated Pb(II). The electron density maps and the electronic localization functions have further visualized the rearrangement of the 6s2 lone pair around the lead atom. It can be concluded that the surface coordination mechanisms of Pb(II) on oxide minerals can be attributed to the coordination ability of BHA and the unique electronic structure of Pb(II), which accounts for the reported better flotation performance of the pre-assemble strategy than the pre-activating approach. This work sheds some new light on the unique coordination activation mechanism of metal ions on oxide mineral surfaces. It should be instructive to design and screen new environment-friendly flotation reagents and flotation flowsheets.
15 citations
TL;DR: In this article, a reagent scheme comprising aerofloat collectors and Zn2+ and SO32− depressants is developed for the flotation separation of galena from sphalerite-rich sulphide ore.
11 citations
TL;DR: In this paper , a combined machine learning (ML) + quantum chemistry (QC) model has been proposed to accelerate the screening of solidophilic flotation reagents, where 15 QC feature descriptors and 4 ML algorithms have been adopted to establish the high throughput ML screening.
9 citations
TL;DR: In this article , the roles of lead ions (Pb2+) in flotation separation of scheelite and fluorite were investigated using in-situ atomic force microscopy (AFM) force curves and first-principles calculations.
8 citations
References
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TL;DR: In this paper, dispersion corrections to standard Kohn-Sham density functional theory (DFT) are reviewed, focusing on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments.
Abstract: Dispersion corrections to standard Kohn–Sham density functional theory (DFT) are reviewed. The focus is on computationally efficient methods for large systems that do not depend on virtual orbitals or rely on separated fragments. The recommended approaches (van der Waals density functional and DFT-D) are asymptotically correct and can be used in combination with standard or slightly modified (short-range) exchange–correlation functionals. The importance of the dispersion energy in intramolecular cases (conformational problems and thermochemistry) is highlighted. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 211-228 DOI: 10.1002/wcms.30
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Ghent University1, Forschungszentrum Jülich2, Åbo Akademi University3, Aalto University4, Vienna University of Technology5, Duke University6, University of Grenoble7, École Polytechnique Fédérale de Lausanne8, Durham University9, International School for Advanced Studies10, Max Planck Society11, Uppsala University12, Fritz Haber Institute of the Max Planck Society13, Humboldt University of Berlin14, Technical University of Denmark15, National Institute of Standards and Technology16, University of Udine17, Université catholique de Louvain18, University of Basel19, Harvard University20, University of California, Davis21, Rutgers University22, University of York23, Wake Forest University24, Science and Technology Facilities Council25, University of Oxford26, University of Vienna27, Dresden University of Technology28, Leibniz Institute for Neurobiology29, Radboud University Nijmegen30, University of Tokyo31, Centre national de la recherche scientifique32, University of Cambridge33, Royal Holloway, University of London34, University of California, Santa Barbara35, University of Luxembourg36, Los Alamos National Laboratory37, Harbin Institute of Technology38
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Abstract: The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.
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Environmental Molecular Sciences Laboratory1, Yale University2, University of California, Davis3, Los Alamos National Laboratory4, University of Wyoming5, Texas A&M University6, École Polytechnique Fédérale de Lausanne7, Colorado State University8, California Institute of Technology9, Johns Hopkins University10, IBM11
TL;DR: This poster presents a probabilistic procedure to constrain the number of particles in the response of the immune system to the presence of Tau.
Abstract: Reference LPI-ARTICLE-1999-017View record in Web of Science Record created on 2006-02-21, modified on 2017-05-12
966 citations
TL;DR: Using the same set of ions that was recently used to develop the SM6 continuum solvation model, SM6 retains its previously determined high accuracy; indeed, in most cases the mean unsigned error improves when it is tested against the more accurate reference data.
Abstract: Thermochemical cycles that involve pKa, gas-phase acidities, aqueous solvation free energies of neutral species, and gas-phase clustering free energies have been used with the cluster pair approximation to determine the absolute aqueous solvation free energy of the proton. The best value obtained in this work is in good agreement with the value reported by Tissandier et al. (Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. J.; Earhart, A. D.; Coe, J. V. J. Phys. Chem. A 1998, 102, 7787), who applied the cluster pair approximation to a less diverse and smaller data set of ions. We agree with previous workers who advocated the value of −265.9 kcal/mol for the absolute aqueous solvation free energy of the proton. Considering the uncertainties associated with the experimental gas-phase free energies of ions that are required to use the cluster pair approximation as well as analyses of various subsets of data, we estimate an uncertainty for the absolute aqueous solvation free energy of the...
846 citations