Abstract
Improving CO2RR electrocatalysis is vital for meeting growing energy demands. Dual-atom catalysts (DACs) show promise, with activity tunable via stress-responsive substrates. Highly flexible borophene, exhibiting periodic undulations under stress, emerges as an attractive DAC substrate. Despite potential, wave-like DACs for C2 production remain unexplored due to modeling complexities and unknown intermediates. We present wave-like borophene anchored with Cu atoms, studied via density functional theory, revealing synergistic effects and surface restructuring mechanisms in C2 reactions. Stressing borophene reduces ethanol reduction overpotential (from 0.75 V to 0.60 V) and enhances interfacial interactions. This work highlights the potential of stress-modulated substrates in advancing efficient alcohol conversion strategies, paving the way for the innovative design and optimization of dual-atom catalysts (DACs).
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