Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis

HIGHLIGHTS

• who: Pushkar G. Ghanekar from the (UNIVERSITY) have published the paper: Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis, in the Journal: (JOURNAL) of 18/08/2021
• what: The authors analyze the stability of high coverage configurations of NO* (u2018*` represents an adsorbed moiety) adsorbed on a Pt3Sn(111) surface, and second, the authors determine the most energetically favorable high coverage configurations of OH* adsorbed on Pt(221) and Pt(100) surfaces. Below, the authors briefly describe the features of the ACE-CGN algorithm that are highlighted in each example, and in subsequent . . .
  

   

  

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