Physical Adsorption of Ar and CO₂ on C₆₀ Fullerene

Abstract

Ar and CO 2 physisorption on a very well crystallized sample of fullerene C 60 was studied by means of Monte Carlo computer simulations. Ar and CO 2 experimental isotherms were determined on high-purity C 60 to fit the potential parameters. Analysis of the structure of the adsorbed film indicated that both gases are adsorbed in the voids of the C 60 structure in a solid state with densities slightly larger than the bulk solid. Both gases exhibited a behavior similar to nitrogen. The cross-sectional area found for Ar is 0.121 nm 2 . The existence of three adsorption sites found previously has been confirmed.

Coupling fullerene into porous aromatic frameworks for gas selective sorption

“… 3 Recently, many theoretical studies predicted that fullerene and its derivatives may provide a popular environment for gas sorption or storage, including calculation combined DFT and ab initio molecular dynamics predicting that the maximum hydrogen capacity of C60 is approximately 7.5 wt% (H58@C60), and that there are three different adsorption sites in C60 molecules for CO 2 . 4 If fullerene compounds are used as novel porous adsorbents, they may reveal superior performance in gas sorption and separation for their excellent gas binding interactions. 5 However, the sad fact is that pure fullerene is tightly packed and possesses no pores or cavities.…”

Molecular dynamics simulations of noble gases encapsulated in C60Fullerene

“…In fact, different mechanisms for encapsulation [2,3] and even release [1] have been proposed and studied computationally [9,10]. Deterministic computer simulations are also used to examine various phase transitions of Fullerenes [11], their melting [12], thermal disintegration [13], fragmentation from collisions [14] and physisorption onto them [15]. Extensive molecular dynamics (MD) simulations of the Fullerene formation process from the vapor phase [16 -20] show that monocyclic rings, polycyclic structures and even C 40 -C 70 closed cages can coalesce from the carbon vapor phase.…”

Rational design of carbon-based metal-free catalysts for electrochemical carbon dioxide reduction: A review

“…Chai and Guo [85] demonstrated that the graphitic N doped edge sites served as the active sites for CO 2 RR through DFT calculations. By Monte Carlo simulation, it was predicted that CO 2 could be absorbed in the voids of 0D C 60 fullerene [86] . When the boron was introduced into fullerene to form 1e −1 state, enhanced interaction between CO 2 and BC 59 cage was predicted through the first principle DFT calculations [87] .…”