{'fraction_non_alphanumeric': 0.03913894324853229, 'fraction_numerical': 0.01304631441617743, 'mean_word_length': 5.338842975206612, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 2, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Graphdiyne-supported single-cluster electrocatalysts for highly efficient carbon dioxide reduction reaction.

The electrochemical CO2 reduction reaction (CO2RR) has become a promising technology to resolve globally accelerating CO2 emissions and produce chemical fuels. In this work, the electrocatalytic performance of transition metal (TM = Cu, Cr, Mn, Co, Ni, Mo, Pt, Rh, Ru and V) triatomic clusters embedded in a graphdiyne (GDY) monolayer (TM3@GDY) for CO2RR is investigated by density functional theory (DFT) calculations. The results indicate that Cr3@GDY possesses the best catalytic performance with a remarkably low rate-limiting step of 0.39 eV toward the CO2 product, and it can also effectively suppress the hydrogen evolution reaction (HER) during the entire CO2RR process. Studies on the rate-limiting steps (CHO* + H+ + e- → CHOH) of Crn@GDY (n = 1-4) structures demonstrate that the high catalytic performance is attributed to the strong synergistic reaction of three Cr atoms interacting with the C atom for the Cr3@GDY structure. The strong synergistic reaction gives rise to the weakest interaction between O-Cr atoms, which leads to the strongest interaction between O-H atoms and makes the hydrogenation process easier for the Cr3@GDY structure. Furthermore, ab initio molecular dynamics simulations (AIMD) at 500 K reveal the high thermodynamic stability of the Cr3@GDY structure. These studies may provide a new approach for designing highly efficient electrocatalysts for the CO2RR under ambient conditions.