High-efficiency CO2 capture and separation over N2 in penta-graphene pores: insights from GCMC and DFT simulations

Effect of the co-adsorption of small molecules from air on the properties of penta-graphene and their proton transfer calculation

“…These results suggest that the adsorption of nitrogen molecules on penta-graphene is through physisorption for the N 2 /p-Gra-M1 isomer and the bond length of the nitrogen molecule is close to the bond length of the NRN bond (i.e., 1.10 Å), which we can see from Table 1. Lu et al 40 found that the distances between N 2 and pentagraphene are in the range of 3.135-3.306 Å, and the adsorption energies are in the range of 0.070 to 0.128 eV. It can be seen that our calculated adsorption energy and adsorption height are consistent with their investigations that physisorption of nitrogen molecules on penta-graphene would be more energetically dominated.…”

Superior Selective CO2 Adsorption and Separation over N2 and CH4 of Porous Carbon Nitride Nanosheets: Insights from GCMC and DFT Simulations

“…Here, the multicomponent adsorption equilibrium of CO 2 , CH 4 , and N 2 was predicted using ideal adsorbed solution theory (IAST), which was calculated by the following equation S = ( Q 1 / Q 2 ) / ( P 1 / P 2 ) where S is the selectivity, Q 1 and Q 2 represent the amounts of the adsorbed phases 1 and 2, respectively, and P 1 and P 2 represent the partial pressure of component 1 and 2, respectively. According to the gas component of the flue gas, the mole ratio of CO 2 to CH 4 and N 2 was fixed at 0.43:0.57 and 0.16:0.84 in the bulk phase, respectively. To obtain the selectivity, the adsorption isotherms and isosteric heats of CO 2 and N 2 in the gas mixture were first obtained (Figure S2).…”

Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction

“…As a 2D carbon allotrope, PG is composed of only carbon pentagons and inherits many exceptional properties of 2D materials, such as finite electronic band gap, abundant active sites and large surface area, so it is anticipated to be a versatile material for lots of potential applications like other 2D graphene-based materials [32][33][34][35]. Since there are only applications in gas adsorption [36][37][38], H 2 storage [39,40], anode materials at present [41,42], no report has ever been found on the application in HER. Therefore, research on HER by PG is of great significance and cannot only fill such a gap but also broaden the scope of graphene-based HER catalysts.…”