With energy shortages and excessive CO emissions driving climate change, converting CO into high-value-added products offers a promising solution for carbon recycling. We investigate CO reduction reactions (CORR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CORR, without altering the overall reaction pathway. Our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C products, including HCOOH, HCHO, CHOH, and CH, while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1002/cssc.202401957 | DOI Listing |
Biomed Mater
December 2024
State Key Laboratory of Nuclear Physics and Technology, Department of Technical Physics, School of Physics, Peking University, Beijing 100871, People's Republic of China.
Titanium (Ti), characterized by its exceptional mechanical properties, commendable corrosion resistance and biocompatibility, has emerged as the principal functional materials for implants in biomedical and clinical applications. However, the Ti-6Al-4V (TC4ELI) alloy has cytotoxicity risks, whereas the strength of the existing industrially pure titanium TA4 is marginally inadequate and will significantly limit the scenarios of medical implants. Herein, we prepared ultrafine-grained industrial-grade pure titanium TA4 and titanium alloy TC4ELI via the equal channel angular pressing method, in which the TA4-1 sample has ultrahigh strength of 1.
View Article and Find Full Text PDFJ Org Chem
December 2024
Department of Chemistry, The Citadel, 171 Moultrie Street, Charleston, South Carolina 29409, United States.
We have developed a simple and straightforward synthesis of chiral -imidazolidinone cyclohexenones, featuring six contiguous stereocenters, from feedstock chemicals such as aminophenols, α,β-unsaturated aldehydes, and α-amino acids. Remarkably, this one-pot multicomponent reaction exhibits exceptional diastereoselectivity (>20:1 dr) and relies solely on an amino acid precursor as the chiral source, avoiding the use of transition metals or additional organocatalysts. This reaction is efficient and scalable, enabling synthesis on a gram-scale.
View Article and Find Full Text PDFLuminescence
December 2024
Department of Biomaterials, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India.
The present study was performed to synthesize eco-friendly nickel oxide nanoparticles (NiONPs) from the aqueous extract of Fissidens species (FS) and explore its biological activities. Phytochemicals, namely, alkaloids, flavonoids, sterols, tannins, proteins, carbohydrates and phenols, were present in the aqueous extract of Fissidens sp. The UV-Vis and FT-IR analyses of FS-NiONPs revealed a prominent peak at 392 nm, along with functional groups that facilitate the formation of FS-NiONPs.
View Article and Find Full Text PDFLuminescence
December 2024
Department of Chemistry, Faculty of Science, Umm Al-Qura University, Makkah, Saudi Arabia.
This study investigates the optical, mechanical, and antimicrobial properties of polypropylene (PP) fibers enhanced with titanium dioxide (TiO) and zinc oxide (ZnO) nanoparticles. Using a Mach-Zehnder interferometric system, we examined the refractive indices, birefringence, and opto-mechanical behavior of blank PP, PP/TiO, and PP/ZnO nanocomposite fibers under various conditions, including different polarization orientations and during cold drawing processes. The 2D Fourier transform algorithm is employed to analyze interferometric data, enabling precise measurements of refractive index profiles and birefringence.
View Article and Find Full Text PDFMikrochim Acta
December 2024
Department of Chemistry, Yazd University, Yazd, 89195-741, Iran.
An electrochemical aptasensor has been developed specifically for the sensitive and selective determination of ochratoxin A (OTA), one of the most important mycotoxins. The aptasensor utilizes a glassy carbon electrode that has been modified with toluidine blue (TB) encapsulated in a Zn-based metal-organic framework (TB@Zn-MOF). The results demonstrate that in the presence of OTA, the peak current of the differential pulse voltammogram (DPV) related to TB oxidation is notably decreased.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!