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Based on a pristine Ti2CCl2 substrate with single functionalization, this study implemented precise electronic structure modulation to construct a series of Ti2COXClY models, aiming to elucidate the origin of catalytic activity in MXenes with mixed functional groups of varying ratios. It was discovered that precisely tuning the relative content of O/Cl terminal groups on the Ti2C substrate significantly optimizes the adsorption energy of the key intermediate OH* in both the oxygen reduction reaction and oxygen evolution reaction, thereby enabling superior bifunctional catalytic performance at the same active site. This work establishes a clear descriptor that clarifies the structure-activity relationship in catalytic reactions from the unique perspective of mixed functional groups, providing new theoretical insights for designing high-performance single-atom catalysts.