Stepping Out of Transition Metals: Activating the Dual Atomic Catalyst through Main Group Elements

In recent years, investigations into atomic catalysts has accelerated significantly. Although different have been developed, the introduction of main group elements is rarely considered. this work, possibility introducing alkaline/alkaline earth metals (AAEM), post-transition metal (Post-TM), and metalloids to form stable graphdiyne-based dual (GDY-DAC) revealed. The not only act as a promising separator improve loading DACs but also activate alkyl chains facilitate electroactivity GDY-DAC. Most importantly, in GDY-DAC do affect transition or lanthanide even enable subtle modulations on electronic structures. p band center significant descriptor modulate oxides while their applications are unclear. With further evaluations machine learning, it found that involvements s-orbitals p-orbitals perturb prediction accuracies both formation energies p-band center, especially for AAEM. This work supplies insights expected aid progress designing elements-based catalysts, which opens new avenue advanced electrocatalysts.