@article{e627881e61c6412aba0980824ade2c73,
title = "Impact of single Pt atom adsorption on fundamental properties of blue phosphorene and its activity toward hydrogen evolution reaction",
abstract = "The adsorption of single H atom and H2 on blue phosphorene monolayer with and without Pt atom adsorbed on the surface has been investigated using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional. With H adsorption energy as a descriptor, catalytic activity of evaluated systems for hydrogen evolution reaction was estimated. Obtained results evidence the impact of Pt atom on fundamental properties of the blue phosphorene monolayer such as its electronic structure, work function and charge distribution in the system. As the result catalytic activity toward hydrogen evolution reaction is affected as well. These data, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.",
keywords = "Blue phosphorene, DFT, HER, Platinum",
author = "Vergara, {J. M.} and Correa, {J. D.} and Koverga, {A. A.} and E. Fl{\'o}rez",
note = "Funding Information: Another allotrope of phosphorus is blue phosphorene (BP). It was theoretically predicted to be thermally and dynamically stable [43], and was later synthesized [44,45]. Because of its characteristics like a buckled semiconductor structure, a carrier mobility in excess of 103 cm2V−1s−1 [46] and the possibility of tuning its electronic and dielectric properties, the BP presents a significant interest in applications such as optoelectronics and nanoscale devices that require a specific bandgap [47]. This gave a further impulse to investigate the catalytic properties of BP, and it was found that blue phosphorene nanotubes are promising candidates for photocatalytic oxygen evolution reaction [48]. Also it has been shown that doped BP has excellent photocatalytic potential for NH3 production and electrocatalytic oxygen reduction reaction which points that BP can be potentially used to design practical applications for water molecule splitting [49–51]. Moreover, various studies of hetero-structures and engineering band gap of BP by functionalization have been performed [52–54] offering an interesting possibility for designing efficient photocatalysts. Interestingly, while decorating blue phosphorene with a single atom of another material, active for HER, such as Pt, could be another strategy to optimize HER activity of the resulting system [55], there are no studies available on complex systems, comprised of Pt supported on BP monolayer. Funding Information: The authors would like to thank Universidad de Medell{\'i}n (UdeM) for supporting their work. Authors thank MINCIENCIAS to financial support of this research by contract 120680864729. Publisher Copyright: {\textcopyright} 2022 Hydrogen Energy Publications LLC",
year = "2023",
month = apr,
day = "19",
doi = "10.1016/j.ijhydene.2022.11.347",
language = "Ingl{\'e}s",
volume = "48",
pages = "12321--12332",
journal = "International Journal of Hydrogen Energy",
issn = "0360-3199",
publisher = "Elsevier Ltd",
number = "33",
}
