Carbon dioxide capture over amine functionalized styrene divinylbenzene copolymer: An experimental batch and continuous studies

Ansari, Khursheed B.; Gaikar, Vilas G.; Trịnh, Quang Thang; Khan, Mohd Shariq; Banerjee, Arghya; Kanchan, Dipika Rajendra; Mesfer, Mohammed K. Al; Danish, Mohd

doi:10.1016/j.jece.2021.106910

Cited by 16 publications

(8 citation statements)

References 58 publications

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“…Our calculations indicated the presence of weak inter‐molecular hydrogen bonds (H‐bond distance is 1.94 Å) between caffeine and the catechin molecules which stabilizes the caffeine‐catechin co‐crystal by around 10 kJ/mol. Similar attractive interactions have also been observed for other aromatic moieties (Ansari et al, 2022; Yang et al, 2015). In contrast, the caffeine‐catechol co‐crystal is destabilized by around 33 kJ/mol with respect to caffeine, suggesting that the co‐crystal formation is more favorable for caffeine‐catechin than it is for caffeine‐catechol.…”

Section: Resultssupporting

confidence: 75%

Machine‐learning predictions of caffeine co‐crystal formation accompanying experimental and molecular validations

Syed

Ansari

Banerjee

et al. 2022

J Food Process Engineering

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Caffeine co‐crystal formation with other compounds is investigated in this study using a variety of machine learning (ML) methods. A total of 140 caffeine co‐crystal data points are used to train classification learners using MATLAB ML models. Kernel neural network, ensemble tree‐based, logistic regression, and support vector machine algorithms were among the ML models tested. The logistic regression algorithm produced the most accurate predictions of caffeine‐co‐crystal formation, with a validation accuracy of 97.1%. Experiments and molecular interaction studies between caffeine and other tea compounds (catechin and catechol) are used to validate ML predictions. As part of the evaluation, a random forest classifier was applied to select 1440 known molecular descriptors, among them 30 descriptors identified as responsible for caffeine co‐crystal formation were used for training and validation purpose. The reliability of the trained logistic regression algorithm means that it is suitable for use in predicting possible co‐crystals between caffeine and other compounds, thereby providing an understanding of caffeine co‐crystals formation without recourse to rigorous experimental tests. Practical applications Caffeine co‐crystals formation with other tea components is crucial to understand the generation of tea cream, which is undesirable to customers. Using a data‐driven approach (or machine learning) to identify the possible molecular combinations involved in co‐crystal formation can significantly reduce experimental test requirements. Machine learning data can help with investigations aimed at detailed characterization of ready‐to‐drink concentrated tea formulations. Furthermore, this study will assist researchers and policymakers in meeting the Sustainable Development Goals of “Industry, Innovation, and Infrastructure.”

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Section: Resultssupporting

confidence: 75%

Machine‐learning predictions of caffeine co‐crystal formation accompanying experimental and molecular validations

Syed

Ansari

Banerjee

et al. 2022

J Food Process Engineering

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“…Converting CO 2 to fuels can contribute to the efforts toward solving two serious problems, including the depletion of fossil resources and global warming. Among CO 2 reduction methods, electrocatalysis is known as the most promising approach to CO 2 conversion because the potential of CO 2 reduction is effortless to achieve and it can be carried out at room temperature with high selectivity. − The CO 2 reduction reaction by homogeneous catalysts based on metal complexes commonly involves multiple numbers of electrons and protons, and the potentials required to reduce CO 2 are −0.52, −0.48, −0.38, and −0.24 V for 2, 4, 6, and 8 electron reduction, respectively . Although electrocatalytic conversion of CO 2 has been studied for decades, the exploration of a novel catalytic design and finding appropriate electrocatalysts that work at low overpotential and with high selectivity for CO 2 reduction still remain topics of interest. − The electrocatalytic reduction of CO 2 has been widely investigated, including metal-2,2-bipyridyl-based compounds, − metal carbonyl compounds, 13 porphyrinoid compounds, and metal carbene compounds. , The amount of complexes containing pyridyl-triazole or its derivatives based on iridium(III), rhodium(III), ruthenium(II), and osmium(II) has been characterized − structurally, photophysically, and electrochemically; however, the electrocatalytic reduction of CO 2 based on these complexes has not been extensively explored.…”

Section: Introductionmentioning

confidence: 99%

Electrocatalytic CO₂ Reduction by [Re(CO)₃Cl(3-(pyridin-2-yl)-5-phenyl-1,2,4-triazole)] and [Re(CO)₃Cl(3-(2-pyridyl)-1,2,4-triazole)]

et al. 2022

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The exploration of novel electrocatalysts for CO 2 reduction is necessary to overcome global warming and the depletion of fossil fuels. In the current study, the electrocatalytic CO 2 reduction of [Re(CO) 3 Cl( N - N )], where N - N represents 3-(2-pyridyl)-1,2,4-triazole (Hpy), 3-(pyridin-2-yl)-5-phenyl-l,2,4-triazole (Hph), and 2,2′-bipyridine-4,4′ dicarboxylic acidic (bpy-COOH) ligands, was investigated. In CO 2 -saturated electrolytes, cyclic voltammograms showed an enhancement of the current at the second reduction wave for all complexes. In the presence of triethanolamine (TEOA), the currents of Re(Hpy), Re(Hph), and Re(bpy-COOH) enhanced significantly by approximately 4-, 2-, and 5-fold at peak potentials of −1.60, −150, and −1.69 V Ag/Ag+ , respectively (in comparison to without TEOA). The reduction potential of Re(Hph) was less negative than those of Re(Hpy) and Re(COOH), which was suggested to cause its least efficiency for CO 2 reduction. Chronoamperometry measurements showed the stability of the cathodic current at the second reduction wave for at least 300 s, and Re(COOH) was the most stable in the CO 2 -catalyzed reduction. The appearance and disappearance of the absorption band in the UV/vis spectra indicated the reaction of the catalyst with molecular CO 2 and its conversion to new species, which were proposed to be Re- DMF + and Re- TEOA and were supposed to react with CO 2 molecules. The CO 2 molecules were claimed to be captured and inserted into the oxygen bond of Re- TEOA , resulting in the enhancement of the CO 2 reduction efficiency. The results indicate a new way of using these complexes in electrocatalytic CO 2 reduction.

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“…These results suggest that BPOP-SO 3 H can serve as an adsorbent or catalytic material by facilitating the adsorption and diffusion of various molecules. With the small micropores of 0.62–0.65 nm together with the presence of SO 3 H functional groups, this material may be used as an adsorbent for the selective adsorption of CO 2 and other gas molecules …”

Section: Resultsmentioning

confidence: 99%

“…With the small micropores of 0.62−0.65 nm together with the presence of SO 3 H functional groups, this material may be used as an adsorbent for the selective adsorption of CO 2 and other gas molecules. 64 Since the acid density is the crucial characteristic of a catalyst, the total acid contents of BPOP and BPOP-SO 3 H were measured from the titration analyses. The experimental details are described in the Supporting Information.…”

Section: Catalytic Experimentsmentioning

confidence: 99%

Novel Porous Organic Polymer Catalyst with Phosphate and Sulfonic Acid Sites for Facile Esterification of Levulinic Acid

Kim,

Ravi,

Kim

et al. 2023

ACS Appl. Mater. Interfaces

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Biomass-derived value-added materials such as levulinic acid (LA) are favorable natural resources for producing esterbased biolubricants owing to their biodegradability, nontoxicity, and excellent metal-adhering properties. However, highly active catalysts must be developed to carry out efficient esterification of LA with aliphatic alcohols, especially long-chain aliphatic alcohols. In this study, we developed a novel porous covalent organic polymer catalyst (BPOP-SO 3 H) with dual acid sites, phosphate and sulfonic acid sites, for the esterification of LA. The prepared BPOP-SO 3 H catalyst was verified using various surface analysis techniques. BPOP-SO 3 H exhibited 98% LA conversion with n-butanol and 99% selectivity for butyl levulinate ester within 30 min, which is superior to that of most reported catalysts. BPOP-SO 3 H also showed high LA conversion and ester selectivity when other aliphatic alcohols were used. Moreover, BPOP-SO 3 H showed good recyclability for five consecutive cycles. We believe that incorporating a high density of acid sites into a porous polymer with a large surface area and hierarchical pores is a promising approach for developing heterogeneous acid catalysts for the production of alkyl levulinate esters from LA.

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Carbon dioxide capture over amine functionalized styrene divinylbenzene copolymer: An experimental batch and continuous studies

Cited by 16 publications

References 58 publications

Machine‐learning predictions of caffeine co‐crystal formation accompanying experimental and molecular validations

Machine‐learning predictions of caffeine co‐crystal formation accompanying experimental and molecular validations

Electrocatalytic CO₂ Reduction by [Re(CO)₃Cl(3-(pyridin-2-yl)-5-phenyl-1,2,4-triazole)] and [Re(CO)₃Cl(3-(2-pyridyl)-1,2,4-triazole)]

Novel Porous Organic Polymer Catalyst with Phosphate and Sulfonic Acid Sites for Facile Esterification of Levulinic Acid

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Carbon dioxide capture over amine functionalized styrene divinylbenzene copolymer: An experimental batch and continuous studies

Cited by 16 publications

References 58 publications

Machine‐learning predictions of caffeine co‐crystal formation accompanying experimental and molecular validations

Machine‐learning predictions of caffeine co‐crystal formation accompanying experimental and molecular validations

Electrocatalytic CO2 Reduction by [Re(CO)3Cl(3-(pyridin-2-yl)-5-phenyl-1,2,4-triazole)] and [Re(CO)3Cl(3-(2-pyridyl)-1,2,4-triazole)]

Novel Porous Organic Polymer Catalyst with Phosphate and Sulfonic Acid Sites for Facile Esterification of Levulinic Acid

Contact Info

Product

Resources

About

Electrocatalytic CO₂ Reduction by [Re(CO)₃Cl(3-(pyridin-2-yl)-5-phenyl-1,2,4-triazole)] and [Re(CO)₃Cl(3-(2-pyridyl)-1,2,4-triazole)]