Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: 1011, P. 178396 - 178396
Published: Dec. 30, 2024
Language: Английский
Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: 1011, P. 178396 - 178396
Published: Dec. 30, 2024
Language: Английский
Journal of Materials Science Materials in Electronics, Journal Year: 2024, Volume and Issue: 35(15)
Published: May 1, 2024
Language: Английский
Citations
6Journal of Energy Storage, Journal Year: 2024, Volume and Issue: 99, P. 113200 - 113200
Published: Aug. 8, 2024
Language: Английский
Citations
4Ceramics International, Journal Year: 2025, Volume and Issue: unknown
Published: March 1, 2025
Language: Английский
Citations
0Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 161947 - 161947
Published: March 1, 2025
Language: Английский
Citations
0ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown
Published: June 4, 2025
Doping regulation holds promise to modulate electrocatalytic performance, yet it remains largely unexplored for ferroelectric (FE) BaTiO3 (BTO). By jointly employing first-principles calculations and machine learning (ML) analysis, we examine the effect of a broad range transition metal (TM) doping in FE BTO on hydrogen evolution reaction (HER) activity screen out optimal TM dopants. We unveil that some early-to-middle group (V, Cr, Mo, Ta, Ru)-doped surfaces feature higher synthesizability, which also exhibit noticeable HER with |ΔGH*| < 0.2 eV owing intermediate adsorption strength. Among all doped surfaces, Mo-doped one shows under both out-of-plane in-plane polarization states. reveal an intense interplay between configuration corresponding bonding interaction, relies more than state. Most importantly, propose physically informed descriptor surface oxygen p band, better describes trends TM-doped conventional band descriptors.This indicates significance fractional filling bandwidth occupied p-band Moreover, establish robust ML model can well predict surface-independent input parameters alone R2 value above 0.93. From these parameters, identify inherent outer electron number dopant as dominant feature, while second ionization energy initial state show non-negligible importance. These findings could enlighten understanding, rational design, accelerated discovery element materials catalysis other implications.
Language: Английский
Citations
0International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 91, P. 1 - 15
Published: Oct. 13, 2024
Language: Английский
Citations
1Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: 1011, P. 178396 - 178396
Published: Dec. 30, 2024
Language: Английский
Citations
0