Recently, under the guidance of the integrated research approach of theory, experiment and data, a team led by Researcher Wen Xiaodong from the Institute of Coal Chemistry (ICC) of the Chinese Academy of Sciences (CAS), has made significant progress in the study of CO₂ methanation catalyzed by intermetallic electron compounds (IE). The research results, presented as "Spontaneous water dissociation on intermetallic electride LaCu_0.67Si_1.33 enhances electrochemical methanization of CO₂", was published in Nature Communications.

ABSTRACT: Renewable electricity driven CO₂ electroreduction into methane offers a sustainable route to mitigate our dependence on natural gas. However, this route is now limited by the unsatisfied efficiency and short durability, which originates from a kinetic disparity between water dissociation (WD) and proton-coupled electron transfer on existing catalysts. Herein, we harness the exceptional WD capability of the intermetallic electride (IE) materials for the electrocatalytic methanization from CO₂. Combinative experimental and theoretical approaches strongly evidence a spontaneous WD on an IE LaCu_0.67Si_1.33 catalyst due to its unique electronic structure (strongly modified charge states, reversible lattice hydride ions and anionic electrons). Consequently, this catalyst exhibits improved methanization performance in alkaline flow cells, achieving a methane Faraday efficiency of 72% at −1.21 V versus the reversible hydrogen electrode (vs. RHE) and peak partial current density of 476.7 mA cm⁻² at −1.52 V vs. RHE. Energetic calculations further establish the mechanistic link between WD and methanization processes on our catalyst, on which a lowered free energy barrier for the key *CO to *CHO transformation step is observed. This work sheds light on the pivotal role of WD and expands the repertoire of materials for efficient electrocatalytic methanization from CO₂.

Zhang, L., Ma, H., Sun, Y. et al. Spontaneous water dissociation on intermetallic electride LaCu_0.67Si_1.33 enhances electrochemical methanization of CO₂. Nat Commun 16, 5039 (2025). https://doi.org/10.1038/s41467-025-60353-9