Alkali metals modified porous carbon for enhanced methanol and acetone selective adsorption: A theoretical study

Fang, Muaoer; Wu, Kuan; Ma, Xiancheng; Yao, Xiaolong; Yu, Lingyun; Wu, Qingding; Zeng, Zheng; Li, Liqing

doi:10.1016/j.apsusc.2022.154271

Cited by 10 publications

(1 citation statement)

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“…Porous carbon, with advantages such as easy surface modification, high specific surface area, tunable pore structure, and low cost, is considered to be a promising adsorbent [ 9 , 16 , 17 ]. For porous carbon, surface chemistry and pore structure are two important factors determining its methanol adsorption performance [ 18 , 19 , 20 ]. Previous studies have shown that nitrogen and oxygen doping has been found to enhance methanol adsorption at low pressure, while the total pore volume determines the adsorption performance at high pressure.…”

Section: Introductionmentioning

confidence: 99%

Revealing the Adsorption Mechanisms of Methanol on Lithium-Doped Porous Carbon through Experimental and Theoretical Calculations

Luo,

Fang,

Wang

et al. 2023

Nanomaterials

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Previous reports have shown that it is difficult to improve the methanol adsorption performance of nitrogen and oxygen groups due to their low polarity. Here, we first prepared porous carbon with a high specific surface area and large pore volume using benzimidazole as a carbon precursor and KOH as an activating agent. Then, we improved the surface polarity of the porous carbon by doping with Lithium (Li) to enhance the methanol adsorption performance. The results showed that the methanol adsorption capacity of Li-doped porous carbon reached 35.4 mmol g−1, which increased by 57% compared to undoped porous carbon. Molecular simulation results showed that Li doping not only improved the methanol adsorption performance at low pressure, but also at relatively high pressure. This is mainly because Li-modified porous carbon has higher surface polarity than nitrogen and oxygen-modified surfaces, which can generate stronger electrostatic interactions. Furthermore, through density functional theory (DFT) calculations, we determined the adsorption energy, adsorption distance, and charge transfer between Li atom and methanol. Our results demonstrate that Li doping enhances the adsorption energy, reduces the adsorption distance, and increases the charge transfer in porous carbon. The mechanism of methanol adsorption by Li groups was revealed through experimental and theoretical calculations, providing a theoretical basis for the design and preparation of methanol adsorbents.

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