Role of the Hydration Shell in the pH-Dependent Adsorption of Maleic Acid

Schewe, Nils; Wagner, R.; Franzreb, Matthias; Thissen, Peter

doi:10.1021/acs.jpcc.1c01765

Cited by 2 publications

(2 citation statements)

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“…In Peter Thissen et al.’s study, [42] they investigated the impact of the adsorption processes on carbonaceous surfaces, particularly considering the role of hydrate shell in it. However, in this study, we focus on the chlorination and migration mechanism of NaCl on Tobermorite9 Å and do not consider the influence of water molecules.…”

Section: Introductionmentioning

confidence: 99%

“…AIMD simulation contains terms designed for the description of formation and dissociation of bonds, and will be helpful for revealing the dynamic interaction process of Sodium chloride molecule and the substrate at a specific temperature. [39][40][41] In Peter Thissen et al's study, [42] they investigated the impact of the adsorption processes on carbonaceous surfaces, particularly considering the role of hydrate shell in it. However, in this study, we focus on the chlorination and migration mechanism of NaCl on Tobermorite9 Å and do not consider the influence of water molecules.…”

Section: Introductionmentioning

confidence: 99%

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Investigating Chlorination and Migration Mechanism of NaCl on C−S−H: DFT and AIMD Study**

Deng

Wang

et al. 2023

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The present study investigates the chlorination and migration mechanism of Tobermorite9 Å through the use of density functional theory (DFT) calculation and ab initio molecular dynamics (AIMD). The findings reveal a negative adsorption energy value of À 2.19488 eV. The results of the charge density difference analysis reveal that the Ca atoms experience electron loss, while the Cl atom undergoes electron gain. The O atom situated at the end of the silicate chain (and silicate chain bridge) exhibits electron gain, and the Na atom experiences electron loss. The results of density of states (DOS) and partial density of states (PDOS) demonstrate that the CaÀ Cl bond was created as a result of the interaction between Ca and Cl orbitals. The evident overlaps between Na-p and O24-p orbitals lead to the formation of NaÀ O bond. In AIMD simulation, the minimum energy barrier and activation energy of sodium chloride molecule are 0.09236 eV and 0.059 eV, respectively. The findings also suggest that chloride ion diffusion is facile on hydrated calcium silicate.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Investigating Chlorination and Migration Mechanism of NaCl on C−S−H: DFT and AIMD Study**

Deng

Wang

et al. 2023

ChemistrySelect

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Predicting the potential of capacitive deionization for the separation of pH‐dependent organic molecules

Wagner

Winger

Franzreb

2021

Engineering in Life Sciences

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One of the main steps in the biotechnological production of chemical building blocks, such as, e.g. bio‐based succinic acid which is used for lubricants, cosmetics, food, and pharmaceuticals, is the isolation and purification of the target molecule. A new approach to isolate charged, bio‐based chemicals is by electrosorption onto carbon surfaces. In contrast to ion exchange, electrosorption does not require additional chemicals for elution and regeneration. However, while the electrosorption of inorganic salts is well understood and in commercial use, the knowledge about electrosorption of weak organic acids including the strong implications of the pH‐dependent dissociation and their affinity towards physical adsorption must be expanded. Here, we show a detailed discussion of the main pH‐dependent effects determining the achievable charge efficiencies and capacities. An explicit set of equations allows the fast prediction of the named key figures for constant voltage and constant current operation. The calculated and experimental results obtained for the electrosorption of maleic acid show that the potential‐free adsorption of differently protonated forms of the organic acid play a dominating role in the process. At pH 8 and a voltage threshold of 1.3 V, charge efficiencies of 25% and capacities around 40 mmol/kg could be reached for a constant current experiment. While this capacity is clearly below that of ion exchange resins, the required carbon materials are inexpensive and energy costs are only about 0.013 €/mol. Therefore, we anticipate that electrosorption has the potential to become an interesting alternative to conventional unit operations for the isolation of charged target molecules.

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Role of the Hydration Shell in the pH-Dependent Adsorption of Maleic Acid

Cited by 2 publications

References 44 publications

Investigating Chlorination and Migration Mechanism of NaCl on C−S−H: DFT and AIMD Study**

Investigating Chlorination and Migration Mechanism of NaCl on C−S−H: DFT and AIMD Study**

Predicting the potential of capacitive deionization for the separation of pH‐dependent organic molecules

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