DFT calculation screened CoCu and CoFe dual-atom catalysts with remarkable hydrogen evolution reaction activity

Structural engineering of atomic catalysts for electrocatalysis

“…Liu et al studied cobalt-based DACs (Co–M DACs) for the HER and found that the activity of DACs was significantly better than that of a single-atom Co catalyst. 130 Theoretical calculations showed that OH is more easily adsorbed on the CoFe DAC, promoting hydrogen evolution under alkaline conditions.…”

Local structural environment of single-atom catalysts

“…SACs with atomically dispersed metal atoms anchored on supports offer a fundamental but powerful platform for probing and determining their structure-performance relationships at the atomic scale. 37,[77][78][79][80][81][82][83][84][85] However, there is still a lack of a universal design principle that can provide a universal interpretation of the relationship between the intrinsic properties of the active sites and the catalytic activity of supported SACs, as well as a set of unified guiding principles that govern the formation of SACs. 28,[86][87][88][89][90][91][92][93][94] Thus, analyses of individual elements of SACs not only provide unified principles to understand the nature of active sites in different kinds of SAC, but also inspire deeper insights into the SAC formation mechanism and shed light on carefully rationally designing SACs with effective targeting performance.…”

Current Status and Perspectives of Dual-Atom Catalysts Towards Sustainable Energy Utilization

“…Carbon-based SACs have shown great potential in HER because of their good conductivity and adjustable electronic structure [169]. In theory, the Heyrovsky reaction (H* + H 2 O + e − → H 2 + OH − ) and Tafel reaction (H* + H* → H 2 ) in HER are more likely to occur at two adjacent sites [170]. Therefore, compared with SACs, DACs are considered to be more promising catalysts for HER.…”