Light-Metal Functionalized Boron Monoxide Monolayers as Efficient Hydrogen Storage Material: Insights from DFT Simulations
arxiv(2024)
摘要
Exceptionally high energy density by mass, natural abundance, widespread
applications, and environmental friendliness make hydrogen (H2) a front-runner
among clean energy options. However, the transition toward clean and renewable
energy applications and the actualization of H2 economy require an efficient H2
storage medium. Material-based H2 storage is a viable option, as liquefaction
and storage under pressure require ultra-low temperature (-253C) and
tremendously high pressure (700 atm), respectively. In this work, we highlight
the exceptional H2 storage capabilities of recently synthesized boron monoxide
(BO) monolayer functionalized with light metals (Li, Na, K, and Ca). Our
computational approach, employing density functional theory (DFT), ab initio
molecular dynamics (AIMD), and thermodynamic analysis, reveals promising
results. We found that up to four metal dopants (Li, Na, K, and Ca) can be
adsorbed onto BO monolayer with significantly strong binding energies.
Importantly, these bindings surpass the cohesive counterparts of the parental
metal bulks, consequently stabilizing the crystal integrities, as confirmed by
AIMD simulations. Each metal dopant on BO efficiently adsorbs multiple H2
molecules through electrostatic and van der Waals interactions. Interestingly,
the metal-functionalized BO monolayers exhibit exceptionally high H2
gravimetric capacities up to 11.75 wt
5.50 wt
guidelines, the average binding energy per H2 molecule is within the range of
-0.17 to -0.32 eV. The adsorption and desorption of H2 under practical working
conditions are investigated by Langmuir adsorption model based statistical
thermodynamic analysis, further supporting the potential of
metal-functionalized BO monolayers for material-based H2 storage applications.
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