Atomic-Level Ru Skin Alloy for tailoring effective catalytic performance of Li-CO2 battery

IF 5.8 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Journal of Alloys and Compounds Pub Date : 2025-06-06 DOI:10.1016/j.jallcom.2025.181448

Yao Liu, Jinhui Zhang, Tengwen Yan, Guanghui Jin, Jianru Zhao, Yuxuan Wang, Dongxiao Kan, Guangtong Hai, Dashuai Wang, Jing Xu

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引用次数: 0

Abstract

Li-CO₂ batteries boasted a remarkable theoretical energy density of up to 1876 W h‧kg^-1, offering a dual-functionality as an integrated system for CO₂ conversion and energy storage. Li-CO₂ batteries face challenges related to sluggish reaction kinetics. This study introduced Ru skin alloy structure, integrating strain and ligand effects into the alloy, to finely tune the reactivity and activity of surface Ru atoms. The Ir/Ru, in contrast to Ru(001), exhibited a shift in the pathway selectivity of discharge reactions, while it showcased the low total overpotential of 0.82 V, positioning it as a superior dual-functional catalyst. Meanwhile, a volcano-like correlation was observed between CO₂ adsorption energy and catalytic performance of M/Ru skin alloy. The catalyst with

E_{{CO}_{2}}

$E_{{CO}_{2}}$ of the range of -0.6 eV - -0.4 eV indicated promising catalytic performance in Li-CO₂ batteries. The intrinsic descriptor φ was established and efficiently used to evaluate the catalytic activity.

Abstract Image

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原子级钌皮合金用于定制Li-CO2电池的有效催化性能

锂-二氧化碳电池的理论能量密度高达1876 W·h·kg-1，兼具二氧化碳转换和能量储存的双重功能。锂-二氧化碳电池面临着反应动力学缓慢的挑战。本研究引入Ru皮合金结构，将应变和配体效应整合到合金中，以精细调节表面Ru原子的反应性和活性。与Ru（001）相比，Ir/Ru表现出放电反应路径选择性的转变，同时表现出0.82 V的低总过电位，使其成为一种优越的双功能催化剂。同时，M/Ru合金的CO2吸附能与催化性能呈火山状相关关系。ECO2ECO2在-0.6 eV ~ -0.4 eV范围内的催化剂在Li-CO2电池中表现出良好的催化性能。建立了本征描述符φ，并有效地用于评价催化活性。

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来源期刊

Journal of Alloys and Compounds 工程技术-材料科学：综合

CiteScore

11.10

自引率

14.50%

发文量

5146

审稿时长

67 days

期刊介绍： The Journal of Alloys and Compounds is intended to serve as an international medium for the publication of work on solid materials comprising compounds as well as alloys. Its great strength lies in the diversity of discipline which it encompasses, drawing together results from materials science, solid-state chemistry and physics.