Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Carbon ene-yne graphyne monolayer as an outstanding anode material for
  Li/Naion batteries   Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D)
material was successfully synthesized by the solvent-phase reaction. Motivated
by this experimental effort, we conducted extensive first-principles density
functional theory simulations to explore the application prospects of CEY as an
anode material for Mg, Na and Li-ion batteries. To simulate the ionic
intercalation process in an anode electrode, the adatoms coverage was gradually
increased. We then employed Bader charge analysis to evaluate the charge
transfer between the adatoms and the CEY nanosheet and finally to report the
theoretical storage capacity of the anode. We particularly studied the
evolution of adsorption energy, electronic density of states and open-circuit
voltage with respect to adatoms coverage. The diffusion of an adatom over the
CEY surface was also investigated by using the nudged elastic band method.
Remarkably, our results suggest CEY as a promising anode material containing
the highest theoretical charge capacities among 2D materials studied so far,
with ultrahigh capacities of 2,680 mAh/g and 1,788 mAh/g for Li and Na-ion
batteries, respectively. The provided insight by this study highlights the CEY
as a novel full carbon material with properties, highly desirable for the
application as anode material in the next generation rechargeable ion
batteries.

15
The categories of this paper are: nucl-ex
7
The categories of this paper are: hep-th
22
The categories of this paper are: chao-dyn
1
The categories of this paper are: cs
27
The categories of this paper are: comp-gas
29
The categories of this paper are: funct-an
16
The categories of this paper are: stat
2
The categories of this paper are: math
18
The categories of this paper are: econ
32
The categories of this paper are: atom-ph
19
The categories of this paper are: eess
26
The categories of this paper are: bayes-an
34
The categories of this paper are: chem-ph
8
The categories of this paper are: hep-ex
13
The categories of this paper are: quant-ph
5
The categories of this paper are: gr-qc