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- Title
Atomic‐Level Design of Active Site on Two‐Dimensional MoS<sub>2</sub> toward Efficient Hydrogen Evolution: Experiment, Theory, and Artificial Intelligence Modelling.
- Authors
Sun, Chun; Wang, Longlu; Zhao, Weiwei; Xie, Lingbin; Wang, Jin; Li, Jianmin; Li, Bingxiang; Liu, Shujuan; Zhuang, Zechao; Zhao, Qiang
- Abstract
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.
- Subjects
ARTIFICIAL intelligence; STRUCTURE-activity relationships; HYDROGEN evolution reactions; CATALYST structure; CATALYTIC activity; CARBON nanofibers
- Publication
Advanced Functional Materials, 2022, Vol 32, Issue 38, p1
- ISSN
1616-301X
- Publication type
Article
- DOI
10.1002/adfm.202206163