Speaker
Description
Hydrogen generation is complex because it requires high energy; an example is electrolysis, which needs 2.456 eV/particle to dissociate it [1]. Different materials have been investigated to achieve water splitting. Bismuth oxyhalides (BiOX, X = Cl, Br, I) are constantly investigated due to their efficient catalytic properties, among them recently the material BiOI (2x1) has been studied, which by first-principles simulations proved to be stable [2]. It has vacancy-mediated channels that serve as catalytic points for water splitting. Using the BiOI (2x1) structure, it was possible to determine an energy barrier to dissociate water molecules, where a barrier of 0.106 eV. Two hydrogen atoms are displaced in the process, recreating a proton transfer effect—such an effect generates lower energy barriers than those required for electrolysis.
This work was supported by
DGAPA-UNAM projects IG101124 and IA100624. Calculations were performed in the Miztli supercomputer projects LANCAD-UNAM-DGTIC-368. JGS acknowledges LNS-BUAP project 202201042N and THUBAT KAAL IPICYT supercomputing center project TKII-JGSA001 for their computational resources.
Reference
Fernández-Escamilla, H. N., et al. "Bismuth and oxygen vacancies induce (2× 1) reconstructions in bismuth oxyhalide (BiOX, X= Cl, Br, I)(0 0 1) surfaces." Applied Surface Science 618 (2023): 156583.
| Keywords | Water, BiOI, proton transfer, energy barrier |
|---|---|
| Author approval | I confirm |
| Author will attend | I confirm |