The molecular virial theorem states that for a diatomic molecule or for an atom in the presence of a point charge, the changes in the average kinetic energy and average potential energy are equal to [Formula: see text] and [Formula: see text], respectively, where is the interaction energy and is the internuclear separation or the atom-point charge separation. In this paper we directly evaluate the ⟨⟩ and ⟨⟩ expectation values of an H atom in the presence of a distant point charge, obtaining exact analytical expressions by use of Dalgarno-Lewis perturbation theory.
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http://dx.doi.org/10.1021/acs.jpca.0c02758 | DOI Listing |
Environ Sci Pollut Res Int
January 2025
Nano Photocatalysis Lab., Department of Chemistry, College of Science, Shiraz University, Shiraz, 7194684795, I.R. of Iran.
Due to the industry's rapid growth, the presence of organic pollutants, especially antibiotics, in water and wastewater resources is the main concern for wildlife and human health. Therefore, these days, a significant challenge is developing an efficient, sustainable, and eco-friendly photocatalyst. Natural biological models have numerous advantages compared to artificial model materials.
View Article and Find Full Text PDFNat Commun
December 2024
Key Laboratory of Urban Pollutant Conversion, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen, China.
The emergence of single-atom catalysts offers exciting prospects for the green production of hydrogen peroxide; however, their optimal local structure and the underlying structure-activity relationships remain unclear. Here we show trace Fe, up to 278 mg/kg and derived from microbial protein, serve as precursors to synthesize a variety of Fe single-atom catalysts containing FeNO (1 ≤ x ≤ 4) moieties through controlled pyrolysis. These moieties resemble the structural features of nonheme Fe-dependent enzymes while being effectively confined on a microbe-derived, electrically conductive carbon support, enabling high-current density electrolysis.
View Article and Find Full Text PDFChemistry
December 2024
Université de Liège: Universite de Liege, Laboratory of Organometallic Chemistry and Homogeneous Catalysis, Institut de chimie B6a, Sart-Tilman, 4000, Liege, BELGIUM.
Thirteen imidazolium iodides bearing benzyl, mesityl, or 2,6-diiso-propyl-phenyl substituents on their nitrogen atoms, and C1 to C4 alkyl chains on their C2 carbon atom were readily deuterated with D2O as a cheap and non-toxic deuterium source in the presence of Cs2CO3, a weak, innocuous, inorganic base. The isotopic exchange proceeded quickly and efficiently under mild, aerobic conditions to afford a range of aNHC and NHO precursors regioselectively labeled on their C2α exocyclic position and/or C4=C5 heterocyclic backbone. A "carbene-free" mechanism was postulated, in which the carbonate anion acts as a catalyst to activate an exocyclic, acidic C-H bond and ease a deuterium transfer from D2O to the imidazolium salt in a concerted fashion.
View Article and Find Full Text PDFACS Appl Energy Mater
December 2024
Department of Chemical and Environmental Process Engineering, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3, Budapest H-1111, Hungary.
Amphiphilic copolymers of comb-like poly(poly(ethylene glycol) methacrylate) (PPEGMA) with methyl methacrylate (MMA) synthesized by one-pot atom transfer radical polymerization were mixed with lithium bis (trifluoromethanesulfonyl) imide salt to formulate dry solid polymer electrolytes (DSPE) for semisolid-state Li-ion battery applications. The PEO-type side chain length (EO monomer's number) in the PEGMA macromonomer units was varied, and its influence on the mechanical and electrochemical characteristics was investigated. It was found that the copolymers, due to the presence of PMMA segments, possess viscoelastic behavior and less change in mechanical properties than a PEO homopolymer with 100 kDa molecular weight in the investigated temperature range.
View Article and Find Full Text PDFACS Appl Mater Interfaces
December 2024
TCS Research, Sahyadri Park 2, Rajiv Gandhi Infotech Park, Hinjewadi Phase 3, Pune 411057, India.
Realization of a sustainable hydrogen economy in the future requires the development of efficient and cost-effective catalysts for its production at scale. MXenes (MX) are a class of 2D materials with 'n' layers of carbon or nitrogen (X) interleaved by 'n+1' layers of transition metal (M) and have emerged as promising materials for various applications including catalysts for hydrogen evolution reaction (HER). Their properties are intimately related to both their composition and their atomic structure.
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