First-Principle Molecular Dynamics Investigation of Waterborne As-V Species

Borah, Sangkha; Kumar, Parveen

doi:10.1021/acs.jpcb.7b12482

Cited by 6 publications

(9 citation statements)

References 66 publications

(119 reference statements)

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“…For the calculations in liquid phases, the model systems were prepared from the final configurations of As−V, as presented in our earlier work. 48 In each case, the initial 20−30 ps of simulation runs was dedicated for equilibration, following which over 30 ps of simulation runs was collected for various statistical analyses. For useful comparison of the structures, the isolated molecules and ions were optimized for geometry using CPMD.…”

Section: ■ Methodsmentioning

confidence: 99%

Hydration Properties of H_nPO₄ⁿ⁻³ (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Borah

2020

J. Phys. Chem. B

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For a comprehensive and detailed microscopic understanding of the hydration properties of primary aqueous phosphorus species of valence states V (viz., H3PO4, H2PO4 –, HPO4 2–, and PO4 3–), a series of extensive ab initio molecular dynamics simulations is conducted at ambient temperature. In each of these cases, the spatially resolved, three-dimensional hydration shells are computed, allowing for a direct microscopic visual understanding of the hydration shells around the species. Since these species are excellent agents for the formation of hydrogen bonds (H-bonds) in water, which determine a wide range of their structural, dynamic, and spectroscopic features, a detailed analysis of the qualitative and quantitative aspects of the H-bonds, including their lifetime calculations, is performed. Vibrational density of states (VDOS) is calculated for each of the species in solute phases, resolved for each H-bonding site, and compared against the gas-phase normal modes of H3PO4 for the purpose of understanding the signatures of the peaks in VDOS plots and, in particular, the effects of solvation and H-bonding mechanisms. The results are well in line with available experimental data and other recent computer-aided studies in the literature.

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Section: ■ Methodsmentioning

confidence: 99%

Hydration Properties of H_nPO₄ⁿ⁻³ (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Borah

2020

J. Phys. Chem. B

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“…2 Inorganic arsenic species in the higher oxidation state As(V) are the prevalent forms of arsenic in aqueous environments. 3 These species pose serious risks to living beings due to their high mobility in water and their capacity to bioaccumulate. Arsenic contamination of water sources is often exacerbated by human activity 4,5 causing As(V) levels in many parts of the world to be well above the World Health Organization recommendation of 10 μg/L.…”

Section: Introductionmentioning

confidence: 99%

“…Arsenic contamination of water is particularly concerning since it has demonstrated links to severe health problems including cancer and birth defects . Inorganic arsenic species in the higher oxidation state As(V) are the prevalent forms of arsenic in aqueous environments . These species pose serious risks to living beings due to their high mobility in water and their capacity to bioaccumulate.…”

Section: Introductionmentioning

confidence: 99%

Computational Insights into As(V) Removal from Water by the UiO-66 Metal–Organic Framework

2021

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Metal–organic frameworks (MOFs) such as UiO-66 have shown great promise for the removal of toxic As(V) species from water, but the precise adsorption mechanism is not yet well understood. In this study, we use density functional theory calculations and cluster models to determine accurate energetics and geometries for the adsorption of As(V) species present under varying pH conditions, namely, arsenic acid and related oxyanions. As a result of this analysis, we identify a new adsorption mode in which two As(V) molecules adsorb in a monodentate fashion on two neighboring Zr open metal sites resulting from capping ligand displacement. This mode is preferred over other adsorption modes previously proposed in the literature at acidic and neutral pH. Multidentate adsorption modes involving adsorption of a single As(V) molecule onto both neighboring Zr sites become more competitive as the pH increases, consistent with the lower adsorption performance observed at basic pH. Additionally, we study the influence of the ligands capping the Zr sites on As(V) adsorption thermodynamics. We show that the hydroxide–water ligand pair is the capping ligand most easily displaced by adsorbing As(V) species, suggesting that defects present in the aqueous environment are the ideal site for As(V) species adsorption. Furthermore, we find that adsorption of phosphate oxyanions can thermodynamically compete with As(V) adsorption, thus potentially explaining the observed decreased As(V) adsorption performance in the presence of phosphates. The molecular-level insights gained in this study are used to draw general design principles for the development of new MOFs that can be employed to remove toxic oxyanions from water.

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“…In this context, we have developed bimetallic nanocatalysts for nitroarenes reduction using Ni-Mn 2 O 3 , [29] Cu-Ni, [30] Cu-Pd [31] and room temperature conversion of Cr(VI) to Cr(III) using CuÀ Ni and Cu-Pd, [30,32] and azo dye degradation for wastewater treatment using CuÀ Pd stabilized on CeO 2 . [33] These discoveries are highly significant in terms of identification and understanding of mechanistic insight and synergistic effect of bimetallic systems, and in developing new strategies for nanocatalysis using less expensive metals.…”

Section: Introductionmentioning

confidence: 99%

Cobalt‐Copper Nanoparticles Catalyzed Selective Oxidation Reactions: Efficient Catalysis at Room Temperature

et al. 2018

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Bimetallic nanoparticles (NPs) play a pivotal role in promoting high activity and selectivity towards various industrially important reactions in comparison to single metal NPs due to their modulated electronic and surface properties. Herein, we report the synthesis of non‐precious CoCu NPs, which serve as an excellent catalyst for the selective oxidation of a wide range of electronically diverse benzyl alcohols to benzaldehydes, in the presence of tert‐butyl hydroperoxide (TBHP) as an oxidant at room temperature. The excellent catalytic activity of CoCu NPs is ascribed to a two‐fold synergistic effect arising from the combination of enhanced peroxide decomposition, active Co2+ catalyst regeneration driven by the faster redox processes (between Co3+ and Cu+), and a feasible cobalt dimerisation‐regeneration process. The recoverability and reusability of CoCu NPs are also demonstrated. With the merits of low‐cost and recyclable catalysis under mild conditions, the present catalyst represents an efficient and potential alternative to precious metal catalysts.

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First-Principle Molecular Dynamics Investigation of Waterborne As-V Species

Cited by 6 publications

References 66 publications

Hydration Properties of H_nPO₄ⁿ⁻³ (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Hydration Properties of H_nPO₄ⁿ⁻³ (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Computational Insights into As(V) Removal from Water by the UiO-66 Metal–Organic Framework

Cobalt‐Copper Nanoparticles Catalyzed Selective Oxidation Reactions: Efficient Catalysis at Room Temperature

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First-Principle Molecular Dynamics Investigation of Waterborne As-V Species

Cited by 6 publications

References 66 publications

Hydration Properties of HnPO4n−3 (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Hydration Properties of HnPO4n−3 (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Computational Insights into As(V) Removal from Water by the UiO-66 Metal–Organic Framework

Cobalt‐Copper Nanoparticles Catalyzed Selective Oxidation Reactions: Efficient Catalysis at Room Temperature

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Hydration Properties of H_nPO₄ⁿ⁻³ (n = 0−3) From Ab Initio Molecular Dynamics Simulations

Hydration Properties of H_nPO₄ⁿ⁻³ (n = 0−3) From Ab Initio Molecular Dynamics Simulations