parsa habibi - Academia.edu (original) (raw)
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Pachhunga University College( A Only Constitutent College of Mizoram Central University)
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Papers by parsa habibi
ACS Applied Materials & Interfaces
Two-dimensional (2D) boron-based materials are receiving much attention as H 2 storage media due ... more Two-dimensional (2D) boron-based materials are receiving much attention as H 2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H 2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B 2 O) for H 2 storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H 2 is achieved for the Li-decorated B 2 O structure. At saturation, each Li binds to two H 2 with an average binding energy of −0.24 eV/H 2. Born−Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H 2 desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D B 2 O is a promising material for reversible H 2 storage and recommend experimental investigation of 2D B 2 O as a potential H 2 storage medium.
ACS Applied Materials & Interfaces
Two-dimensional (2D) boron-based materials are receiving much attention as H 2 storage media due ... more Two-dimensional (2D) boron-based materials are receiving much attention as H 2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H 2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B 2 O) for H 2 storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H 2 is achieved for the Li-decorated B 2 O structure. At saturation, each Li binds to two H 2 with an average binding energy of −0.24 eV/H 2. Born−Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H 2 desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D B 2 O is a promising material for reversible H 2 storage and recommend experimental investigation of 2D B 2 O as a potential H 2 storage medium.