Enhanced reversible hydrogen storage performance of light metal-decorated boron-doped siligene: A DFT study. (15th December 2022)

• Record Type: Journal Article
• Authors: Cid, Brandom Jhoseph; Sosa, Akari Narayama; Miranda, Álvaro; Pérez, Luis Antonio; Salazar, Fernando; Mtz-Enriquez, Arturo I.; Cruz-Irisson, Miguel
• Is Part Of: International journal of hydrogen energy. Volume 47:Number 97(2022)
• Page Start: 41310
• Page End: 41319
• Publication Date: 2022-12-15
• Subjects: Siligene -- 2D materials -- Hydrogen storage -- Energy storage -- Doping; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.03.153
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: The use of nanomaterials for hydrogen storage could play a very important role in the large-scale utilization of hydrogen as an energy source. However, nowadays several potential hydrogen storage nanomaterials do not have a large gravimetric density and stability at room temperature. In this work, we have investigated the hydrogen storage performances of Na-, K- and Ca-decorated B-doped siligene monolayer (BSiGeML) using density functional theory calculations. The results show that boron doping improves the interaction between the metal adatom and the siligene monolayer (SiGeML). The K- and Ca-decorated BSiGeMLs can bind up to seven H2 molecules per metal adatom, whereas Na-decorated BSiGeML only adsorb four H2 molecules per adsorption site. The effect of temperature and pressure on the hydrogen storage capacity of BSiGeMLs was also evaluated. At room temperature, all the H2 molecules adsorbed on Na-, and Ca-decorated BSiGeML are stable at mild pressure. The metal decoration of both sides of BSiGeML may lead to hydrogen gravimetric densities exceeding the target of 5.5 wt% proposed by DOE for the year 2025. K- and Ca-decorated BSiGeML could be efficient hydrogen molecular storage media compared to undoped SiGeML and other 2D pristine materials. Graphical abstract: Image 1 Highlights: Hydrogen adsorption on metal-decorated B-doped siligene was theoretically studied. K, Na and Ca adatoms are chemisorbed on B-doped siligene. Seven H2 molecules are adsorbed on a hollow site of K- and Ca-decorated siligene. Estimated gravimetric H-storage densities may exceed 5.5 wt%. K- and Ca-decorated BSiGe with adsorbed H2 are stable under room temperature at mild pressure.