Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2 storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H2 is achieved for the Li-decorated B2O structure. At saturation, each Li binds to two H2 with an average binding energy of −0.24 eV/H2. Born–Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H2 desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D B2O is a promising material for reversible H2 storage and recommend experimental investigation of 2D B2O as a potential H2 storage medium.
Borophene & Bor has been predicted to have outstanding catalytic activity owing to its extreme electron deficiency and abundant active sites. However, no experimental results have been still reported for borophene application in high-efficiency catalysis. Here, a borophene nanosheet was prepared on a carbon cloth surface via chemical vapor deposition. The boron source is sodium borohydride and the carrier gas is hydrogen gas. The crystal structure of the borophene nanosheet highly matches that of a theoretical α′-borophene nanosheet. Borophene shows good electrocatalytic hydrogen evolution reaction (HER) ability with a 69 mV/dec Tafel slope and good cycling stability in a 0.5 M H2SO4 solution. The enhanced performance is ascribed to an abundant electrocatalytic active area and low resistance of charge transfer, which results from its rich surface active sites. The improvement has been revealed by first-principles calculations, which is originated from their inherent metallicity and ab
Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2 storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H2 is achieved for the Li-decorated B2O structure. At saturation, each Li binds to two H2 with an average binding energy of −0.24 eV/H2. Born–Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H2 desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D B2O is a promising material for reversible H2 storage and recommend experimental investigation of 2D B2O as a potential H2 storage medium.