Representation and Deep Learning on Brain Surface Data for Transcranial Magnetic Stimulation

Overview

Photocatalytic water splitting is a promising renewable energy source as an alternative for limited fossil fuels. The effectiveness of the conversion from solar energy to hydrogen fuel relies primarily on the material. Previously, researchers studied different Transition Metal Dichalcogenides (TMDs) such as WS2, and PdSe2. These materials perform well in certain aspects such as strong adsorption stability and promising abilities for hydrogen evolution reaction (HER), however, their band gaps are still not ideal. In this paper, I studied a new TMD material WSe2, which is currently used in heterostructure photocatalysts. To my knowledge, this is the first assessment of using transition metal doped WSe2 as potential photocatalysts for photocatalytic water splitting. Using first principles calculations, I evaluated the band gaps and other photocatalytic abilities of pristine WSe2 as well as Cr, Mo, Ta, and Re doped WSe2. Compared to previously studied TMD materials, three of my newly studied materials (pristine, Mo doped, and Ta doped WSe2) demonstrated more desirable band gaps, which are closer to being ideal (1.23eV); The band edge positions of my materials are also closer to the ideal reduction potential of H+/H2 and the oxidation potential of O2/H2O. Furthermore, Mo and Ta doped WSe2 monolayers undergo an exothermic process, indicating stable monolayers. Of the three selected materials, pristine WSe2 exhibits the strongest water adsorption abilities. My results substantiate pristine, Mo doped, and Cr doped