Rules Describing CO₂ Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence.

ABSTRACT: Single-atom alloys (SAAs) arise as a promising concept for the design of improved CO₂ hydrogenation catalysts. However, from the immense number of possible SAA compositions and structures, only a few might display the properties required to be useful catalysts. Thus, the direct, high-throughput screening of materials is inefficient. Here, we use artificial intelligence to derive rules describing surface sites of SAAs that provide an effective CO₂ activation, a crucial initial step to convert the molecule into valuable products. We start by modeling the CO₂ interaction with 780 sites of flat and stepped surfaces of SAAs composed by Cu, Zn, and Pd hosts via high-quality DFT-mBEEF calculations. Then, we apply subgroup discovery to determine constraints on key

SUBMITTER: Rivera-Arrieta HI 

PROVIDER: S-EPMC11851785 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature