Junjie Wang

State Key Laboratory of Solidification Processing, School of Materials Science and Engineering Department, 

Northwestern Polytechnical University, Xi'an, Shaanxi 710072 

EXTENDED ABSTRACT: Electron-rich intermetallic compounds, such as electrides and MAX/MAB phases, possess several key characteristics including low work function, strong electron-donating ability, and strong inert bonding force, which show great potential in various catalytic reactions. However, electron-rich materials exhibit wide compositional variation and diverse structures, which presents a challenge in efficiently designing new multi­element compounds of this type. To address this issue, the speaker has employed materials genetic engineering techniques, such as high-throughput computational screening, structure prediction, and machine learning, to design and develop novel electron-rich materials more efficiently (Figure 1). The speaker will present the results of recent research efforts that utilize these materials genetic engineering methods for the design and development of novel electron-rich materials.

Keywords: electrides; hexagonal MAB phase; high-throughput computing; machine learning;
REFERENCES 

[1] J. Wang et al., J. Am. Chem. Soc. 139 (44), 15668-15680 (2017);
[2] J. Wang et al., Nat. Commun. 10, 2284 (2019);
[3] J. Wang et al., Chem. Mater. 32 (16), 6947-6957 (2020);
[4] J. Wang et al., J. Am. Chem. Soc. 143 (23), 8821-8828 (2021);
[5] J. Wang et al., Adv. Funct. Mater. 32 (17), 2112198 (2022);
[6] J. Wang et al., Angew. Chem. Int. Ed. e202308436 (2023).