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Updated: Nov 3, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Mustafa Karatok1, Kaining Duanmu2, Christopher R O'Connor1
1Department of Chemistry and Chemical Biology, Harvard University Cambridge MA 02138 USA friend@fas.harvard.edu.
A single atomic layer of silver on palladium exhibits unique reactivity for formic acid decomposition, crucial for hydrogen fuel production. This enhanced catalytic activity is layer-specific, highlighting the importance of precise material control.
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