Data-Driven Design of MX/ O enes@TiFeH 2 Heterostructures for Regulating Hydrogen Release Performance
To address the issues of high activation energy barrier and sluggish hydrogen release kinetics in the hydrogen storage process of TiFe alloys, this study proposes an ML-DFT screening strategy combining machine learning with first-principles calculations to explore the regulatory mechanism of MX/Oenes two-dimensional ma...