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Oct 2026

Unveiling the Role of Step Density in CO2 Activation and Hydrogenation on Copper Surfaces

Resolving the mechanistic link between local coordination environments and dynamic surface restructuring is essential for advancing carbon dioxide activation and hydrogenation on copper-based catalysts. Here, we demonstrate that the configuration of steps and terraces governs the restructuring pathways on high-index...

Shui Lin, Yang Gu, Hao-Lin Huang et al. · 0 citations
Sep 2026

Decoupling Local Chemistry and Electrostatics for Scalable and Accurate Prediction of Core-Level Binding Energies.

Accurate interpretation of X-ray photoelectron spectroscopy (XPS) in complex environments remains a longstanding challenge, as core-level binding energies (BEs) reflect a convolution of local chemical bonding and long-range electrostatic effects. In heterogeneous systems such as electrochemical interfaces and solvated...

Jian Liu, Bo Yang · 0 citations

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