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 in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics

Guo, Jianqing; Zhou, Lü; Zen, Andrea; Michaelides, Angelos; Wu, Xifan; Wang, Enge; Xu, Limei; Chen, Ji

doi:10.1103/physrevlett.125.106001

Cited by 23 publications

(9 citation statements)

References 49 publications

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“…As a result of these changes, one would expect that the solvation of AsCSe – and AsCS – will be driven by the interactions with the central carbon. This is precisely the situation observed for AsCSe – ·H 2 O and AsCS – ·H 2 O clusters, featuring a bifurcated C···H 2 O structure, similar to the recently reported cases of NH 4 + ·H 2 O and halide-H 2 CO 3 . However, appreciable negative charges are left on the terminal atoms (Se −0.19; S −0.21), which would result in Se(S)···H–O interactions (Figure ).…”

Section: Results and Discussionsupporting

confidence: 88%

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX^–·Sol (ECX^– = NCSe^–, AsCSe^–, and AsCS^–; Sol = H₂O, CH₃CN)

et al. 2021

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Sol = H 2 O and CH 3 CN) were investigated using negative ion photoelectron spectroscopy (NIPES). NIPES experiments show that these clusters possess similar spectra overall compared to their respective isolated ECX − anions but shift to higher electron binding energy with CH 3 CN solvent, stabilizing the excess electrons slightly more than H 2 O. For the ECX − •H 2 O series, vertical detachment energies and their increments relative to the bare species are measured to be 3.700/0.370, 3.085/0.415, and 3.085/0.430 eV for NCSe − , AsCSe − and AsCS − , respectively, while the corresponding values in the ECX − •CH 3 CN series are 3.835/0.505, 3.145/0.475, and 3.135/0.480 eV. Ab initio electronic structure calculations indicate that the excess charges were located at the terminal N and Se atoms in NCSe − and migrated to the central C atom in AsCSe − and AsCS − . For NCSe − , the solvation is driven by the interactions with the two negatively charged terminal ends, while for AsCSe − and AsCS − , the solvation revolves around the interactions with the central C atom, where all the excess negative charge is concentrated. Two nearly degenerate isomers for NCSe − •H 2 O are identified, one forming a single strong N•••H−O hydrogen bond (HB) and the other featuring a bidentate HB with two hydroxyl H atoms pointing to N and Se ends. In contrast, the negative central C atom in AsCSe − /AsCS − allows the formation of a bifurcated HB with H 2 O. Similar effects are observed for the acetonitrile case, in which the three H atoms of the methyl group interact with the two negatively charged terminal ends in NCSe − , while preferring to bind to the central negative carbon atom in AsCSe − /AsCS − . The different binding motifs derived in this work may suggest different solvation properties in NCSe − versus AsCSe − /AsCS − with the former anion leading to asymmetric solvation at the N end of the solute, while the latter species creates more "isotropic" solvation around the central C equatorial plane.

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Section: Results and Discussionsupporting

confidence: 88%

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX^–·Sol (ECX^– = NCSe^–, AsCSe^–, and AsCS^–; Sol = H₂O, CH₃CN)

et al. 2021

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“…Hydrogen bonding interactions in aqueous ammonia (NH 3 ) and ammonium ion (NH 4 + ), two key amine compounds in aqueous solution, have been the subject of extensive theoretical and experimental investigations in recent years. − A quantitative assessment in terms of electronic structure, solvation structure, and dynamics was obtained by combining local soft X-ray and vibrational infrared spectroscopic results with ab initio molecular dynamics simulations based on density functional theory (DFT) . The ammonia molecule was shown to have a strong asymmetry in hydrogen bonding to the solvent, with weakly donating hydrogen bonds and a very strong accepting hydrogen bond, whereas the ammonium ion is involved in strong hydrogen bond donation.…”

mentioning

confidence: 99%

Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Reinholdt

Vidal

Kongsted

et al. 2021

J. Phys. Chem. Lett.

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The recent development of liquid jet and liquid leaf sample delivery systems allows for accurate measurements of soft X-ray absorption spectra in transmission mode of solutes in a liquid environment. As this type of measurement becomes increasingly accessible, there is a strong need for reliable theoretical methods for assisting in the interpretation of the experimental data. Coupled cluster methods have been extensively developed over the past decade to simulate X-ray absorption in the gas phase. Their performance for solvated species, on the contrary, remains largely unexplored. Here, we investigate the current state of the art of coupled cluster modeling of nitrogen K -edge X-ray absorption of aqueous ammonia and ammonium based on quantum mechanics/molecular mechanics, where both the level of coupled cluster calculations and polarizable embedding are scrutinized. The results are compared to existing experimental data as well as simulations based on transition potential density functional theory.

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“…) ions have an average radius ranging from 2.50 to 3.20 Å [95][96][97] , which is larger than the initial interlayer spacing (2.70 Å) of MXene sheets. However, due to the hydrophilic nature of both the Ti 3 C 2 T x and ammonia, intercalation will readily and spontaneously occur 98 .…”

mentioning

confidence: 91%

Removal and recovery of ammonia from simulated wastewater using Ti3C2Tx MXene in flow electrode capacitive deionization

et al. 2022

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Flowing electrode capacitive deionization systems (FE-CDI) have recently garnered attention because of their ability to prevent cross contamination and operate in uninterrupted cycles ad infinitum. Typically, FE-CDI electrodes suffer from low conductivity, reducing deionization performance. Utilization of higher mass loadings to combat this leads to poor rheological properties. Herein, Ti3C2Tx MXene was introduced as 1 mg mL−1 slurry electrodes in an FE-CDI system for the removal and recovery of ammonia from simulated agricultural wastewater. The electrode performance was evaluated by operating the FE-CDI system with a feed solution of 500 mg L−1 NH4Cl running in batch mode at a constant voltage of 1.20 and −1.20 V in charging and discharging modes, respectively. Despite the low loading, Ti3C2Tx flowing electrodes showed markedly improved performance, achieving 60% ion removal efficiency in a saturation time of 115 min with an adsorption capacity of 460 mg g−1. To understand the high adsorption performance of the electrodes, physiochemical and structural analysis was done via a variety of characterization techniques such as SEM, TEM, XRD, DLS, and Raman spectroscopy. Cyclic voltammetry and galvanostatic charge/discharge profiles were obtained to evaluate the electrochemical properties of the electrodes. The system proved to be an energy-saving technology by exhibiting a charge efficiency of 58–70% while operating at an energy consumption of 0.45 kWh kg−1. A 92% regeneration efficiency showed that the electrodes were stable and suitable for long term and scalable usage. The results demonstrate that MXenes have the potential to improve the FE-CDI process for energy-efficient removal and recovery of ammonia.

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Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics

Cited by 23 publications

References 49 publications

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX^–·Sol (ECX^– = NCSe^–, AsCSe^–, and AsCS^–; Sol = H₂O, CH₃CN)

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX^–·Sol (ECX^– = NCSe^–, AsCSe^–, and AsCS^–; Sol = H₂O, CH₃CN)

Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Removal and recovery of ammonia from simulated wastewater using Ti3C2Tx MXene in flow electrode capacitive deionization

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Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics

Cited by 23 publications

References 49 publications

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX–·Sol (ECX– = NCSe–, AsCSe–, and AsCS–; Sol = H2O, CH3CN)

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX–·Sol (ECX– = NCSe–, AsCSe–, and AsCS–; Sol = H2O, CH3CN)

Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Removal and recovery of ammonia from simulated wastewater using Ti3C2Tx MXene in flow electrode capacitive deionization

Contact Info

Product

Resources

About

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX^–·Sol (ECX^– = NCSe^–, AsCSe^–, and AsCS^–; Sol = H₂O, CH₃CN)

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX^–·Sol (ECX^– = NCSe^–, AsCSe^–, and AsCS^–; Sol = H₂O, CH₃CN)