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Understanding the CO Reduction Selectivity toward Ethanol on Single Atom Doped Cu/CuO Catalysts: Insights from Bader Charge as a Descriptor.
J Phys Chem Lett
January 2025
Strait Institute of Flexible Electronics (SIFE, Future Technologies), Fujian Normal University and Strait Laboratory of Flexible Electronics (SLoFE), Fuzhou, Fujian 350117, China.
In the CO reduction reactions (CORR), the product selectivity is strongly dependent on the binding energy differences of the key intermediates. Herein, we systematically evaluated the CORR reaction pathways on single transition metal atom doped catalysts TMCu/CuO by density functional theory (DFT) methods and found that *CO is more likely to undergo C-O bond cleavage rather than be hydrogenated on TMCu/CuO (TM = Sc, Ti, V, Cr, Mn, Fe, Co), which facilitates C production with a low-energy pathway of OC-C coupling, while it prefers to be hydrogenated to form CHO on TMCu/CuO (TM = Ni, Cu). The defects of Cu in TMCu/CuO were confirmed to enhance the production of ethanol.
View Article and Find Full Text PDFMolecular Insights into the Control Mechanism of the Solid-Liquid Interface Interaction on Shale Oil Occurrence: Grand Canonical Monte Carlo and Molecular Dynamics Simulations Investigation.
Langmuir
January 2025
Hubei Key Laboratory of Oil and Gas Exploration and Development Theory and Technology (China University of Geosciences), Wuhan 430074, China.
The strong solid-liquid interaction leads to the complicated occurrence characteristics of shale oil. However, the solid-liquid interface interaction and its controls of the occurrence state of shale oil are poorly understood on the molecular scale. In this work, the adsorption behavior and occurrence state of shale oil in pores of organic/inorganic matter under reservoir conditions were investigated by using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations.
View Article and Find Full Text PDFGenerative Model for Constructing Reaction Path from Initial to Final States.
J Chem Theory Comput
January 2025
Preferred Networks, Inc., Tokyo 100-0004, Japan.
Mapping the chemical reaction pathways and their corresponding activation barriers is a significant challenge in molecular simulation. Given the inherent complexities of 3D atomic geometries, even generating an initial guess of these paths can be difficult for humans. This paper presents an innovative approach that utilizes neural networks to generate initial guesses for reaction pathways based on the initial state and learning from a database of low-energy transition paths.
View Article and Find Full Text PDFOctaethyl vs Tetrabenzo Functionalized Ru Porphyrins on Ag(111): Molecular Conformation, Self-Assembly and Electronic Structure.
J Phys Chem C Nanomater Interfaces
January 2025
Technical University of Munich, TUM School of Natural Sciences, Physics Department E20, Garching 85748, Germany.
Metalloporphyrins on interfaces offer a rich playground for functional materials and hence have been subjected to intense scrutiny over the past decades. As the same porphyrin macrocycle on the same surface may exhibit vastly different physicochemical properties depending on the metal center and its substituents, it is vital to have a thorough structural and chemical characterization of such systems. Here, we explore the distinctions arising from coverage and macrocycle substituents on the closely related ruthenium octaethyl porphyrin and ruthenium tetrabenzo porphyrin on Ag(111).
View Article and Find Full Text PDFDynamical Disorder in the Mesophase Ferroelectric HdabcoClO: A Machine-Learned Force Field Study.
J Phys Chem C Nanomater Interfaces
January 2025
Department of Mechanical Engineering and Technology Management, Norwegian University of Life Sciences, N-1433 AS, Norway.
Hybrid molecular ferroelectrics with orientationally disordered mesophases offer significant promise as lead-free alternatives to traditional inorganic ferroelectrics owing to properties such as room temperature ferroelectricity, low-energy synthesis, malleability, and potential for multiaxial polarization. The ferroelectric molecular salt HdabcoClO is of particular interest due to its ultrafast ferroelectric room-temperature switching. However, so far, there is limited understanding of the nature of dynamical disorder arising in these compounds.
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