Computer Simulation Study for Functional Group Effect on Methane Adsorption in Porous Silica Glass

Teerachawanwong, Pongpon; Makkaroon, Bharanabha; Boonfung, Chontira; Tangsathitkulchai, Chaiyot; Wongkoblap, Atichat

doi:10.4186/ej.2019.23.5.197

Cited by 2 publications

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References 14 publications

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“…The center of hydrogen has a positive charge of +0.45 e and is approximately 0.96 Å away from the functional group’s center. The OH groups’ molecular parameters used in this study were ɛ ss /k b of 78.23 K, σ ss of 3.07 Å, and the angle of O-H of 109° [ 34 , 36 ]. The surface chemistry properties of activated carbon used in this study were measured for the total amount of acidic and basic groups by Boehm titration.…”

Section: Methodsmentioning

confidence: 99%

The Enhancement of CO2 and CH4 Capture on Activated Carbon with Different Degrees of Burn-Off and Surface Chemistry

Inthawong,

Wongkoblap,

Intomya

et al. 2023

Molecules

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Activated carbon derived from longan seeds in our laboratory and commercial activated carbon are used to investigate the adsorption of methane (CH4) and carbon dioxide (CO2). The adsorption capacity for activated carbon from longan seeds is greater than commercial activated carbon due to the greater BET area and micropore volume. Increasing the degree of burn-off can enhance the adsorption of CO2 at 273 K from 4 mmol/g to 4.2 and 4.8 mmol/g at 1000 mbar without burn-off, to 19 and 26% with burn-off, respectively. This is because an increase in the degree of burn-off increases the surface chemistry or concentration of functional groups. In the investigation of the effect of the hydroxyl group on the adsorption of CO2 and CH4 at 273 K, it is found that the maximum adsorption capacity of CO2 at 5000 mbar is about 6.4 and 8 mmol/g for cases without and with hydroxyl groups contained on the carbon surfaces. The opposite behavior can be observed in the case of methane, this is due to the stronger electrostatic interaction between the hydroxyl group and carbon dioxide. The simulation results obtained from a Monte Carlo simulation method can be used to support the mechanism in this investigation. Iron oxide is added on carbon surfaces with different concentrations to reveal the effects of ferric compounds on the adsorption of CO2. Iron at a concentration of about 1% on the surface can improve the adsorption capacity. However, excessive amounts of iron led to a limited adsorption capacity. The simulation result shows similar findings to the experimental data. The findings of this study will contribute to the progress of gas separation technologies, paving the way for long-term solutions to climate change and greenhouse gas emissions.

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Section: Methodsmentioning

confidence: 99%