Electrochemical CO 2 Reduction: A Classification Problem

Abstract In this work, we propose four non‐coupled binding energies of intermediates as descriptors, or “genes”, for predicting the product distribution in CO 2 electroreduction. Simple reactions can be understood by the Sabatier principle (catalytic activity vs. one descriptor), while more complex reactions tend to give multiple very different products and consequently the product selectivity is a more complex property to understand. We approach this, as a logistical classification problem, by grouping metals according to their major experimental product from CO 2 electroreduction: H 2 , CO, formic acid and beyond CO* (hydrocarbons or alcohols). We compare the groups in terms of multiple binding energies of…

• C
  Carlsbergfondet

  Award: CF15-0165