Abstract
In this paper, the atomic structure and mechanical stability of a new structural graphene modification—a 2D matrix of nanoscale cells in the form of a few-layer graphene substrate and nanoblister of a graphene monolayer—were studied for the first time. It is shown that such matrices are mechanically stable and are promising for environmentally friendly technologies. The calculated local atomic stress fields demonstrate that the atomic framework is not destroyed, even in the presence of defects in the atomic network of graphene nanoblister (Stone-Wales defect, double vacancies defect, ad-dimmer defect, and their combination). However, it was established that the presence of one or more SW defects leads to the appearance of critical stresses. These critical stresses can induce local bond breaking in the atomic network with an increase in temperature or external pressure. It was found that graphene nanoblister can store molecular hydrogen with a maximum density of 6.6 wt % for 1158 m2/g at 77 K under normal pressure.
Highlights
Nanosystems/materials are currently being utilized to solve many significant scientific and technological problems worldwide
We propose a new method for estimating the energy stability of graphene nanoblisters based on the analysis of local stress distribution in the blister atomic network according to the original calculation algorithm, described in our previous work [10]
Appropriate defects were introduced into the atomic network, and the atomic structure of graphene nanoblister was re-optimized by the DFTB
Summary
Nanosystems/materials are currently being utilized to solve many significant scientific and technological problems worldwide. One of the challenges that can be approached with nanosystems is high-density hydrogen storage for use in environmentally friendly energy production. Among the various low-dimensional carbon materials considered as promising hydrogen storage systems, preference is given to 2D structures, including graphene and its derivatives because of their high strength and adhesiveness. Blister structures are graphene layers with one or more pronounced islands of round shape formed in the atomic graphene grid. Structures of this type are formed on the surface of highly oriented pyrolytic graphite or epitaxial graphene when they are treated with atomic gaseous hydrogen [1,2,3]
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