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Plasma-Derived Atomic Hydrogen Enables Eley-Rideal-Type CO Methanation at Low Temperatures.
JACS Au
January 2025
Department of Mechanical Engineering, Tokyo Institute of Technology, Tokyo 152-8550, Japan.
Activating H molecules into atomic hydrogen and utilizing their intrinsic chemical reactivity are important processes in catalytic hydrogenation. Here, we have developed a plasma-catalyst combined system that directly provides atomic hydrogen from the gas phase to the catalytic reaction to utilize the high energy and translational freedom of atomic hydrogen. In this system, we show that the temperature of CO methanation over Ni/AlO can be dramatically lower compared to thermal catalysis.
View Article and Find Full Text PDFChatbot-assisted quantum chemistry for explicitly solvated molecules.
Chem Sci
January 2025
Department of Chemistry, Emory University Atlanta GA 30322 USA
Advanced computational chemistry software packages have transformed chemical research by leveraging quantum chemistry and molecular simulations. Despite their capabilities, the complicated design and the requirement for specialized computing hardware hinder their applications in the broad chemistry community. Here, we introduce AutoSolvateWeb, a chatbot-assisted computational platform that addresses both challenges simultaneously.
View Article and Find Full Text PDFDegeneracy-breaking and long-lived multimode microwave electromechanical systems enabled by cubic silicon-carbide membrane crystals.
Nat Commun
January 2025
School of Integrated Circuits and Frontier Science Center for Quantum Information, Tsinghua University, Beijing, China.
Cubic silicon-carbide crystals (3C-SiC), known for their high thermal conductivity and in-plane stress, hold significant promise for the development of high-quality (Q) mechanical oscillators. We reveal degeneracy-breaking phenomena in 3C-phase crystalline silicon-carbide membrane and present high-Q mechanical modes in pairs or clusters. The 3C-SiC material demonstrates excellent microwave compatibility with superconducting circuits.
View Article and Find Full Text PDFMachine learning photodynamics decode multiple singlet fission channels in pentacene crystal.
Nat Commun
January 2025
Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic University, Shenzhen, 518055, People's Republic of China.
Crystalline pentacene is a model solid-state light-harvesting material because its quantum efficiencies exceed 100% via ultrafast singlet fission. The singlet fission mechanism in pentacene crystals is disputed due to insufficient electronic information in time-resolved experiments and intractable quantum mechanical calculations for simulating realistic crystal dynamics. Here we combine a multiscale multiconfigurational approach and machine learning photodynamics to understand competing singlet fission mechanisms in crystalline pentacene.
View Article and Find Full Text PDFHydE Catalytic Mechanism Is Powered by a Radical Relay with Redox-Active Fe(I)-Containing Intermediates.
J Am Chem Soc
January 2025
Department of Chemistry, University of California Davis, Davis, California 95616, United States.
[FeFe]-hydrogenases are enzymes that catalyze the redox interconversion of H and H using a six-iron active site, known as the H-cluster, which consists of a structurally unique [2Fe] subcluster linked to a [4Fe-4S] subcluster. A set of enzymes, HydG, HydE, and HydF, are responsible for the biosynthesis of the [2Fe] subcluster. Among them, it is well established that HydG cleaves tyrosine into CO and CN and forms a mononuclear [Fe(II)(Cys)(CO)(CN)] complex.
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