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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
1Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China.
This study analytically solves microkinetics for hydrogenation reactions, offering a dynamic view beyond static numerical methods. The new approach provides broader applicability and guidance for catalyst optimization.
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