Electronic Structure

DOS/PDOS, d-band center, work function, Bader charge, COHP, ELF

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Calculation Purpose

Analyze the electronic structure and bonding characteristics of active sites to establish the relationship between electronic structure and catalytic activity

Case Reference

Classic Article on Interfacial Water 1: Li Jianfeng's Computational Interpretation in Nature; In-situ Raman + AIMD Analysis of Pd Interfacial Water Structure and Dissociation Process

Interfacial water is a core foundation for reactions in electrocatalysis. Today, this article introduces a classic work frequently mentioned in the field of interfacial water—an article published in Nature in 2021 by Professor Li Jianfeng's team. The article focuses on interfacial water on single-crystal Pd surfaces under HER conditions, innovatively combining in-situ SHINERS Raman spectroscopy, single-crystal electrochemistry, and theoretical calculations. For the first time, it directly observes the structural change of interfacial water from disorder to order at actual reaction potentials, and further connects this change to the interfacial interaction of Na⁺, the water dissociation process, and HER activity.

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