چكيده به لاتين
Abstract:
Given the ever-increasing need of humans for biofuels and fuel shortages, finding a cleaner energy carrier that does not use fossil fuels is a global issue. Hydrogen, which is the smallest and easiest molecule, can play an important role in the global energy economy.
Sustainable development which is the strategic goal of the modern world, is to achieve sustainable development of environmental protection, and it is obvious that the dominant human fuels, a combination that is compatible with the environment and thus the production of hydrogen is on the agenda. Although today hydrogen using is high in the industry, soon it will play an important role in human life.
Graphdiyne is actually a member of graphynes which are new 2D carbon allotropes formed by sp-sp2 hybridized carbon atoms. Beside of chemical stability, Graphyne layers have high mechanical resistance at ambient temperature.
They can be thought as deriving from graphene by replacing one-third of its C-C bonds with mono(poly)-acetylenic units. The number n of acetylenic linkages which connect the benzene rings defines the different graphyne-n species and the first three members of the family are known as graphyne, graphdiyne and graphtriyne, respectively, and they feature nanopores of increasing size.
In this thesis, we have investigated methods of hydrogen absorption and storage using molecular dynamics simulation on graphtriyne layers and increase its absorption and storage using graphene, graphene oxide and calcium, which in the future can play an important role.
Keywords: Graphyne, Graphtriyne, Hydrogen absorption and storage, Molecular dynamics simulation
