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A critical appraisal of advances in integrated CO capture and electrochemical conversion.
Chem Sci
January 2025
J. Mike Walker '66 Department of Mechanical Engineering, Texas A&M University College Station TX 77843 USA
This perspective work examines the current advancements in integrated CO capture and electrochemical conversion technologies, comparing the emerging methods of (1) electrochemical reactive capture (eRCC) though amine- and (bi)carbonate-mediated processes and (2) direct (flue gas) adsorptive capture and conversion (ACC) with the conventional approach of sequential carbon capture and conversion (SCCC). We initially identified and discussed a range of cell-level technological bottlenecks inherent to eRCC and ACC including, but not limited to, mass transport limitations of reactive species, limitation of dimerization, impurity effects, inadequate generation of CO to sustain industrially relevant current densities, and catalyst instabilities with respect to some eRCC electrolytes, amongst others. We followed this with stepwise perspectives on whether these are considered intrinsic challenges of the technologies - otherwise recommendations were disclosed where appropriate.
View Article and Find Full Text PDFLigand-induced changes in the electrocatalytic activity of atomically precise Au nanoclusters.
Chem Sci
January 2025
School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University Chongqing 401331 China
Atomically precise gold nanoclusters have shown great promise as model electrocatalysts in pivotal electrocatalytic processes such as the hydrogen evolution reaction (HER) and carbon dioxide reduction reaction (CORR). Although the influence of ligands on the electronic properties of these nanoclusters is well acknowledged, the ligand effects on their electrocatalytic performances have been rarely explored. Herein, using [Au(SR)] nanoclusters as a prototype model, we demonstrated the importance of ligand hydrophilicity hydrophobicity in modulating the interface dynamics and electrocatalytic performance.
View Article and Find Full Text PDFComputing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts.
Chem Sci
January 2025
Chemical Sciences Division, Oak Ridge National Laboratory Oak Ridge TN 37830 USA
The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties.
View Article and Find Full Text PDFComputational identification of novel natural inhibitors against triple mutant DNA gyrase A in fluoroquinolone-resistant Typhimurium.
Biochem Biophys Rep
March 2025
Department of Integrative Biology, School of Biosciences and Technology, Vellore Institute of Technology (VIT), Vellore, 632014, Tamil Nadu, India.
The rising resistance to fluoroquinolones in Typhimurium poses a significant global health challenge. This computational research addresses the pressing need for new therapeutic drugs by utilizing various computational tools to identify potential natural compounds that can inhibit the triple mutant DNA gyrase subunit A enzyme, which is crucial in fluoroquinolone resistance. Initially, the three-dimensional structure of the wild-type DNA gyrase A protein was modeled using homology modeling, and followed by mutagenesis to create the clinically relevant triple mutant (SER83PHE, ASP87GLY, ALA119SER) DNA gyrase A protein structure.
View Article and Find Full Text PDFThe Kerbernez long-term experiment: A dataset on crop yield and soil organic matter evolution in forage crop rotations and permanent grasslands in a temperate oceanic climate.
Data Brief
February 2025
UMR SAS, INRAE, Institut Agro, 35 000 Rennes, France.
Forage crop rotations including grasslands, common in dairy systems, are known to ensure good productivity and limit the decrease of soil organic matter frequently observed in permanent arable land. A dataset was built to compile data from the Kerbernez long-term experiment, conducted in Brittany(France) from 1978 to 2005. This experiment compared the effect of different forage crop rotations fertilized with ammonium nitrate and/or slurry, with or without grassland, on forage production (quantity, quality) and changes in soil physio-chemical characteristics.
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