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).

中文翻译：

---

波浪形β12硼吩负载双原子催化剂对乙醇产物的调控机制


改进 CO2RR 电催化对于满足不断增长的能源需求至关重要。双原子催化剂 （DAC） 显示出前景，可通过应力响应底物调节活性。高柔韧性硼烯在应力下表现出周期性起伏，成为一种有吸引力的 DAC 衬底。尽管具有潜力，但由于建模复杂性和未知的中间体，用于 C2 生产的波状 DAC 仍未得到探索。我们提出了用 Cu 原子锚定的波状硼烯，通过密度泛函理论进行研究，揭示了 C2 反应中的协同效应和表面重组机制。对硼烯进行应力处理可降低乙醇还原过电位（从 0.75 V 降至 0.60 V）并增强界面相互作用。这项工作强调了应力调制底物在推进高效醇转化策略方面的潜力，为双原子催化剂 （DAC） 的创新设计和优化铺平了道路。