Design of efficient dual-atom catalysts for energy conversion

Dual-atom catalysts (DACs) have triggered the burgeoning interest in the field of catalysis. The identification of coordination structures and the understanding of the catalytic role of dual-atom centers are of great significance to designing highly efficient DACs. This review summarizes the current synthesis methods for the construction of DACs. Then, we highlight the differences in geometric and electronic structures of DACs in terms of modulation strategies and engineering dual-metal interaction. In particular, the combination of various advanced characterizations and density functional theory (DFT) insights disclose the state of the dual-atom active center microenvironment. Moreover, the catalytic role of DACs in heterogeneous catalysis is discussed, involving the electronic effect of one metal as the main active center and the synergistic effect between dual metals. The structure-activity relationship and reaction mechanism based on experimental studies and theoretical exploration are discussed. Finally, the challenges and opportunities of DACs for the efficient valorization of energy-related small molecules are proposed. This review can offer new inspiration on developing DACs for energy conversion.