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Factors Affecting Chlorinated Product Formation from Sodium Hypochlorite Bleach and Limonene Reactions in the Gas Phase.
ACS EST Air
September 2024
Office of the Director, Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Morgantown, West Virginia 26505, United States.
During use of sodium hypochlorite bleach, gas-phase hypochlorous acid (HOCl) and chlorine (Cl) are released, which can react with organic compounds present in indoor air. Reactivity between HOCl/Cl and limonene, a common constituent of indoor air, has been observed. The purpose of this study was to characterize the chemical species generated from gas-phase reactions between HOCl/Cl and limonene.
View Article and Find Full Text PDFHot Nanogap Networks-In-Triangular Nanoframes: A Strategy for Positioning Adsorbates Near Hot Spots.
Small
January 2025
Department of Chemistry, Yonsei University, Seoul, 03722, Republic of Korea.
This study reports the synthesis of plasmonic hot nanogap networks-in-triangular nanoframes (NITNFs), featuring narrow intraparticle nanogap networks embedded within triangular nanoframes. Starting from Au nanotriangles, Pt NITNFs are synthesized through a cascade reaction involving simultaneous Pt deposition and Au etching in a one-pot process. The Pt NITNFs are then transformed into plasmonically active Au NITNFs via Au coating.
View Article and Find Full Text PDFConstrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects.
J Chem Theory Comput
January 2025
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains challenging due to significant quantum effects on hydrogenic motion, especially tunneling and zero-point energy. In this paper, we combine transition state theory (TST) with the recently developed constrained nuclear-electronic orbital (CNEO) theory to propose a new transition state theory denoted CNEO-TST. We use CNEO-TST with CNEO density functional theory (CNEO-DFT) to predict reaction rate constants for two prototypical gas-phase hydrogen-atom transfer reactions and their deuterated isotopologic reactions.
View Article and Find Full Text PDFSuperatoms as Superior Catalysts: ZrO versus Pd.
Small
January 2025
Department of Physics, Virginia Commonwealth University, Richmond, VA, 23284-2000, USA.
Single-atom catalysts are the focus of studies for over a decade due to their enhanced reactivity at smaller sizes. However, they have limitations as they offer only one active site, which may not be sufficient for reactions requiring the co-adsorption of multiple reactants. Additionally, atoms can migrate on a substrate and coalesce, resulting in decreased reactivity.
View Article and Find Full Text PDFAdvances and Challenges in Speciation Measurement and Microkinetic Modeling for Gas-Solid Heterogeneous Catalysis.
J Phys Chem A
January 2025
School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
Microkinetic modeling of heterogeneous catalysis serves as an efficient tool bridging atom-scale first-principles calculations and macroscale industrial reactor simulations. Fundamental understanding of the microkinetic mechanism relies on a combination of experimental and theoretical studies. This Perspective presents an overview of the latest progress of experimental and microkinetic modeling approaches applied to gas-solid catalytic kinetics.
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