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- W3183291312 abstract "Porous graphene (PG) is an important candidate material for energy gas adsorption and storage due to its large specific surface area and low mass. Herein, based on first‐principles density functional theory, the adsorption performances of PG and titanium‐modified porous graphene (Ti‐PG) systems on methane (CH 4 ) molecules are investigated. It is discovered that the optimal adsorption position of a single CH 4 molecule on PG is the center C‐ring pore, and the adsorption energy is −0.228 eV. In the Ti‐PG system, the best position for Ti atom modification is the PG center pore, with a binding energy of −3.603 eV. When two Ti atoms modify the PG system, 24 CH 4 molecules can be adsorbed on both sides, the adsorption amount of CH 4 can reach 54.7 wt%, and the average adsorption energy is −0.207 eV. After the adsorption of CH 4 molecules, the electrostatic interaction between the overall electronegative CH 4 molecules and the electropositive Ti atom, the electrostatic interaction between the electropositive surface CH 4 molecules and the PG substrate, and the van der Waals force due to the polarity of CH 4 molecules create synergistic effects, which improve the CH 4 adsorption performance of the Ti‐PG system." @default.
- W3183291312 created "2021-08-02" @default.
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- W3183291312 date "2021-08-01" @default.
- W3183291312 modified "2023-09-25" @default.
- W3183291312 title "First‐Principles Study on Methane Adsorption Performance of Ti‐Modified Porous Graphene" @default.
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- W3183291312 doi "https://doi.org/10.1002/pssb.202100168" @default.
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