The discovery of moiré superlattices (MSLs) opened an era in the research of ‘twistronics’. Engineering MSLs and realizing unique emergent properties are key challenges. Herein, we demonstrate an effective synthetic strategy to fabricate MSLs based on mechanical flexibility of WS2 nanobelts by a facile one-step hydrothermal method. Unlike previous MSLs typically created through stacking monolayers together with complicated method, WS2 MSLs reported here could be obtained directly during synthesis of nanobelts driven by the mechanical instability. Emergent properties are found including superior conductivity, special superaerophobicity and superhydrophilicity, and strongly enhanced electro-catalytic activity when we apply ‘twistronics’ to the field of catalytic hydrogen production. Theoretical calculations show that such excellent catalytic performance could be attributed to a closer to thermoneutral hydrogen adsorption free energy value of twisted bilayers active sites. Our findings provide an exciting opportunity to design advanced WS2 catalysts through moiré superlattice engineering based on mechanical flexibility.

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Atom‐economic catalysts open a new era of computationally driven atomistic design of catalysts. Rationally manipulating the structures of the catalyst with atomic‐level precision would definitely play a significant role in the future chemical industry. Of particular concern, there are growing research concentrating on MoS2 as a typical representative of transition metal dichalcogenides for its great potential of diverse atomic‐level reactive sites for applications in catalysis for hydrogen evolution reaction. At present, the rational design of MoS2‐based catalysts greatly depends on the comprehensive understanding of its structure–activity relationships of active sites that still lacks the systematic summary. In this regard, we dissected the internal relationships between diverse active‐site configurations of MoS2 and the corresponding catalytic activity theoretically and experimentally to give impetus to the design of next‐generation high‐performance MoS2‐based catalysts. The necessity of normalizing the existing activity evaluation methodology and developing more‐precise metrics is discussed. Moreover, the advancement of artificial intelligence as an effective tool for the research on physicochemical properties of catalysts as well as its important role in theoretical pre‐design has also been reviewed. Finally, we summarized the opportunities and challenges of the design of nanoscale catalysts with desired physicochemical properties by assembling atoms in a controllable way.

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