Hydrogen obtained from renewable sources such as water and alcohols is regarded as an efficient clean-burning alternative to non-renewable fuels. The use of the so-called bio-H regardless of its colour will be a significant step towards achieving global net-zero carbon goals. Challenges still persist however with conventional H storage, which include low-storage density and high cost of transportation apart from safety concerns. Global efforts have thus focussed on liquid organic hydrogen carriers (LOHCs), which have shown excellent potential for H storage while allowing safer large-scale transformation and easy on-site H generation. While water could be considered as the most convenient liquid inorganic hydrogen carrier (LIHC) on a long-term basis, the utilization of alcohols as LOHCs to generate on-demand H has tasted instant success. This has helped to draw a road-map of futuristic H storage and transportation. The current review brings to the fore the state-of-the-art developments in hydrogen generation from readily available, feed-agnostic bio-alcohols as LOHCs using molecular transition-metal catalysts.
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http://dx.doi.org/10.1039/d4cc00594e | DOI Listing |
RSC Adv
January 2025
Department of Fundamental Chemistry, Institute of Chemistry, University of São Paulo 05508-000 São Paulo SP Brazil
New tetrakis Eu and Gd β-diketonate complexes containing benzimidazolium (Bzim) as the counterion were synthesized by the one-pot method. The Bzim[Eu(tta)]·HO complex was further incorporated into a poly(methyl methacrylate) matrix (PMMA) at 1, 5, and 10% (w/w), which revealed highly desirable photonic features. The Eu and Gd complexes were characterized by elemental and thermal analyses, in addition to ESI-MS spectrometry, FTIR, and Raman spectroscopy.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.
We revisit the naked transition metal cation (Ti) and methanol reaction and go beyond the standard Landau-Zener (LZ) picture when modeling the intersystem crossing (ISC) rate between the lowest doublet and quartet states. We use both (i) unconstrained Born-Oppenheimer molecular dynamics (BOMD) calculations with an approximate two-state method to estimate population transfer between spin diabats and (ii) constrained dynamics to explore energetically accessible portions of the - 1 crossing seam, where is the total number of internal degrees of freedom. Whereas previous LZ calculations (that necessarily relied on the Condon approximation to be valid) fell short and predicted much slower crossing probabilities than shown in experiment, we show that ISC can occur rapidly because the spin-orbit coupling (SOC) between the doublet and quartet surfaces can vary by 2 orders of magnitude (depending on where in the seam the crossing occurs during dynamics) and the crossing region is revisited multiple times during a dynamics run of a few hundred femtoseconds.
View Article and Find Full Text PDFJ Cheminform
January 2025
PROMOCS Laboratory, Department of Chemistry and Chemical Technologies, University of Calabria, Arcavacata di Rende (CS), Italy.
Effective light-based cancer treatments, such as photodynamic therapy (PDT) and photoactivated chemotherapy (PACT), rely on compounds that are activated by light efficiently, and absorb within the therapeutic window (600-850Â nm). Traditional prediction methods for these light absorption properties, including Time-Dependent Density Functional Theory (TDDFT), are often computationally intensive and time-consuming. In this study, we explore a machine learning (ML) approach to predict the light absorption in the region of the therapeutic window of platinum, iridium, ruthenium, and rhodium complexes, aiming at streamlining the screening of potential photoactivatable prodrugs.
View Article and Find Full Text PDFJ Control Release
January 2025
Institute of Biomedical Engineering, College of Medicine, Southwest Jiaotong University, Chengdu 610031, PR China. Electronic address:
Vascular stents are frequently used in interventional therapy for atherosclerotic arteries. Interventional treatment with bare metal stents and drug-eluting stents has significantly reduced mortality. Restenosis and late thrombus were also major safety concerns in stent implantation.
View Article and Find Full Text PDFFood Chem
December 2024
College of Food Science and Engineering, Ningxia University, Yinchuan, China. Electronic address:
This study presents a novel method for the efficient preparation of peptide-based films through microwave-assisted Lewis acid catalysis (MALC) of buckwheat globulin (BG). The MALC process efficiently degraded BG into small molecular peptides (1.6-1.
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