Rates of type 2 diabetes (T2D) continue to rise in the United States, with many patients failing to achieve glycemic targets. Primary care providers often serve as the sole clinician managing diabetes. Continuous glucose monitors (CGMs) have shown promise in diabetes management, yet their adoption in primary care settings, especially among patients with T2D not using intensive insulin therapy, remains limited.
View Article and Find Full Text PDFDeveloping theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and substrates. Methods based on many-body perturbation theory, such as the random phase approximation (RPA), have previously been limited due to their computational complexity. However, this is now a surmountable barrier due to the advances in computational power available, in particular through modern GPU-based supercomputers.
View Article and Find Full Text PDFElectrochemical CO reduction (COR) to formate is an attractive carbon emissions mitigation strategy due to the existing market and attractive price for formic acid. Tin is an effective electrocatalyst for COR to formate, but the underlying reaction mechanism and whether the active phase of tin is metallic or oxidized during reduction is openly debated. In this report, we used grand-canonical density functional theory and attenuated total reflection surface-enhanced infrared absorption spectroscopy to identify differences in the vibrational signatures of surface species during COR on fully metallic and oxidized tin surfaces.
View Article and Find Full Text PDFThe complex interplay between local chemistry, the solvent microenvironment, and electrified interfaces frequently present in electrocatalytic reactions has motivated the development of quantum chemical methods that can accurately model these effects. Here, we predict the thermodynamics of the nitrogen reduction reaction (NRR) at sulfur vacancies in 1T'-phase MoS and highlight how the realistic treatment of potential within grand canonical density functional theory (GC-DFT) seamlessly captures the multiple competing effects of applied potential on a catalyst interface interacting with solvated molecules. In the canonical approach, the computational hydrogen electrode is widely used and predicts that adsorbed N structure properties are potential-independent.
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