Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Novel Nanoporous Graphite Based on Graphynes: First Principles
  Structure and Carbon Dioxide Preferential Physisorption   Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing
platform due to its large specific surface area as well as its mechanical
strength and resistance to both thermal and chemical stresses. However,
graphene as a bulk material has the tendency to form irreversible agglomerates
leading to 3D graphitic structures with a significant decrease of the area
available for adsorption and no room for gas intercalation. In this paper a
novel nanoporous graphite formed by graphtriyne sheets is introduced: its 3D
structure is theoretically assessed by means of electronic structure and
molecular dynamics computations within the DFT level of theory. It is found
that the novel layered carbon allotrope is almost as compact as pristine
graphite but the inherent porosity of the 2D graphyne sheets and its relative
stacking leads to nanochannels that cross the material and whose sub-nanometer
size could allow the diffusion and storage of gas species. A molecular
prototype of the nanochannel is used to accurately determine first principles
adsorption energies and enthalpies for CO2, N2, H2O and H2 within the pores.
The proposed porous graphite presents no significant barrier for gas diffusion
and it shows a high propensity for CO2 physisorption with respect to the other
relevant components in both pre- and post-combustion gas streams.

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The categories of this paper are: hep-lat
37
The categories of this paper are: supr-con
19
The categories of this paper are: eess
31
The categories of this paper are: ao-sci
35
The categories of this paper are: mtrl-th
33
The categories of this paper are: plasm-ph
27
The categories of this paper are: comp-gas
16
The categories of this paper are: stat
20
The categories of this paper are: acc-phys
7
The categories of this paper are: hep-th
26
The categories of this paper are: bayes-an
14
The categories of this paper are: math-ph
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
0
The categories of this paper are: hep-ph
24
The categories of this paper are: dg-ga