香港城市大学王昕最新JACS丨配位环境调控双原子催化协同机制！

TL;DR - A JACS study uses large-scale DFT and machine-learning analysis to explain how coordination environments govern synergy in M₁M₂N₆ dual-atom catalysts. The findings offer a molecular-orbital framework for designing stable catalysts with tunable hydrogen adsorption.

• Screening over 400 models linked catalyst stability and adsorption behavior to metal d-orbital coupling.
• Direct dx²⁻ʸ² overlap in M₁−N₃−M₂−N₃−C weakens some M−N bonds but strongly tunes hydrogen adsorption through bridge-site binding.
• In M₁−N₄−M₂−N₄−C, bridging nitrogen 2p orbitals mediate coupling, preserving stability and producing milder terminal-site hydrogen adsorption.
• Machine-learning feature importance corroborated the stronger influence of the second metal in the directly coupled N₃ configuration.