Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides.
ACS Appl Mater Interfaces
; 15(25): 30117-30126, 2023 Jun 28.
Article
in En
| MEDLINE
| ID: mdl-37334697
ABSTRACT
Fusing high-throughput quantum mechanical screening techniques with modern artificial intelligence strategies is among the most fundamental âyet revolutionaryâ science activities, capable of opening new horizons in catalyst discovery. Here, we apply this strategy to the process of finding appropriate key descriptors for CO2 activation over two-dimensional transition metal (TM) carbides/nitrides (MXenes). Various machine learning (ML) models are developed to screen over 114 pure and defective MXenes, where the random forest regressor (RFR) ML scheme exhibits the best predictive performance for the CO2 adsorption energy, with a mean absolute error ± standard deviation of 0.16 ± 0.01 and 0.42 ± 0.06 eV for training and test data sets, respectively. Feature importance analysis revealed d-band center (εd), surface metal electronegativity (χM), and valence electron number of metal atoms (MV) as key descriptors for CO2 activation. These findings furnish a fundamental basis for designing novel MXene-based catalysts through the prediction of potential indicators for CO2 activation and their posterior usage.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Prognostic_studies
Language:
En
Journal:
ACS Appl Mater Interfaces
Journal subject:
BIOTECNOLOGIA
/
ENGENHARIA BIOMEDICA
Year:
2023
Document type:
Article
Affiliation country:
India