Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study.

This work investigates the fundamental photocatalytic properties of nitrogen-doped single-walled silicon carbide nanotubes (N-doped SWSiCNTs) for hydrogen evolution for the first time. Investigations of the structural, mechanical, electronic, and optical properties of the studied systems were carried out using popular density functional theory implemented in quantum ESPRESSO and Yambo codes. Analysis of the structural properties revealed high mechanical stability with the 3.

DFT Studies of the Photocatalytic Properties of MoS-Doped Boron Nitride Nanotubes for Hydrogen Production.

This study investigated the photocatalytic properties of MoS-doped boron nitride nanotubes (BNNTs) for overall water splitting using popular density functional theory (DFT). Calculations of the structural, mechanical, electronic, and optical properties of the investigated systems were performed using both the generalized gradient approximation and the GW quasi-particle correction methods. In our calculations, it was observed that only (10, 10) and (12, 12) single-walled BNNTs (SWBNNTs) turned out to be stable toward MoS doping.

The potentials of boron-doped (nitrogen deficient) and nitrogen-doped (boron deficient) BNNT photocatalysts for decontamination of pollutants from water bodies.

This work investigates the structural, elastic, electronic, and photoabsorption properties of boron- (N-deficient) and nitrogen- (B-deficient) doped single-walled boron nitride nanotube (SWBNNT) for photocatalytic applications for the first time. All calculations of the optimized systems were performed with DFT quantum simulation codes. The results of the structural analysis showed that SWBNNT is stable to both B and N dopants.