Multi-Task Mixture Density Graph Neural Networks for Predicting Catalyst Performance

This is a dataset containing 3225 various Cu-based single-atom alloys (SAAs), with CO adsorbed on surfaces of the configurations.  First-principles calculated adsorption energy for each CO-SAA complex is also included.  The dataset is constructed with 43 different element species are selected as dop...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Liang, Chen, Wang, Bowen, Hao, Shaogang, Chen, Guangyong, Heng, Pheng-Ann, Zou, Xiaolong
Format:	Dataset
Sprache:	eng
Schlagworte:	Catalyst design CO2 reduction reaction First-principles calculation Single-atom alloy
Online-Zugang:	Volltext bestellen
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!