Strain-induced catalytic enhancement in Co-BTA and Rh-BTA for efficient 2e - oxygen reduction: a DFT study.

Here we design TM-BTA catalysts for the electrochemical synthesis of hydrogen peroxide (H 2 O 2 ), focusing on the efficient two-electron (2e - ) oxygen reduction pathway. Employing density functional theory (DFT), we screened 17 transition metals, identifying Co-BTA and Rh-BTA as outstanding candidates based on their low overpotentials and superior catalytic activity. A key innovation is the application of mechanical strain to these catalysts, significantly optimizing their performance by modulating the d-band center. This approach enhances the adsorption of oxygen-containing intermediates, crucial for the 2e - ORR process. Our findings demonstrate that a tensile strain of 1.95% optimally enhances catalytic efficiency in both Co-BTA and Rh-BTA, substantially reducing overpotential. This research not only highlights the potential of TM-BTA catalysts in H 2 O 2 production but also underscores the importance of strain modulation as a cost-effective and efficient method to improve the selectivity and activity of electrocatalysts, offering a novel perspective in the field of sustainable chemical synthesis.