Specific Li~+ sites in a nanoporous carbon for enhanced light hydrocarbons storage and separation: GCMC and DFT simulations

Ma Xiancheng; Liu Baogen; Wu Qingding; Li Dapeng; Chen Ruofei; Zeng Zheng; Li Liqing

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Specific Li~+ sites in a nanoporous carbon for enhanced light hydrocarbons storage and separation: GCMC and DFT simulations

机译：纳米多孔碳中的特定Li〜+位点，用于增强光碳氢化合物储存和分离：GCMC和DFT模拟

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The storage and separation of light hydrocarbons (C1/C2/C3) is an important process in the petrochemical industry, but it brings considerable technical challenges. Here, we have examined the performance of Li-doped nanoporous carbon (NPC) in separation of C2 and C3 over C1 using Grand Canonical Monte Carlo calculations (GCMC), and explored the mechanism for adsorptive separation by density functional theory (DFT). In the meantime, the established model and selected force field parameters were verified through experimental data to be feasible for the storage and separation of light hydrocarbons on nanoporous carbons (NPCs). The calculation results show that the C3/C1 selectivity of NPC and NPC-OH is higher than C2/C1 selectivity. However, it is found that C2H2/CH4, C2H4/CH4 and C3H6/CH4 selectivity of NPC-Li is around 174, 71 and 336, which is higher selectivity than that of NPC (4, 7 and 79) and NPC-OH (6, 8 and 77). The enhancement of C2H2, C2H4 and C3H6 separation over CH4 is mainly due to the influences of the high adsorption energy and strong electrostatic interaction. It has been proved that the doping of Li+ into NPC is a promising adsorbent for the adsorption and separation of light hydrocarbons, and provides a novel insight for the design and development of light hydrocarbons separation materials.

机译：轻质烃的储存和分离（C1 / C2 / C3）是石油化工业的重要过程，但它带来了相当大的技术挑战。在这里，我们研究了使用Grand Canonical Monte Carlo计算（GCMC）在C1上分离C2和C3，并探讨了密度泛函理论（DFT）的吸附分离机制。同时，通过实验数据验证所建立的模型和所选力场参数，以便可行的纳米多孔碳（NPC）上的轻质烃的储存和分离。计算结果表明，NPC和NPC-OH的C3 / C1选择性高于C2 / C1选择性。然而，发现NPC-Li的C 2 H 2 / CH 4，C2H4 / CH4和C3H6 / CH 4选择性约为174,71和336，其选择性高于NPC（4,7和79）和NPC-OH（ 6,8和77）。 C2H2，C 2 H 4和C3H6分离的增强主要是由于高吸附能和强静电相互作用的影响。已经证明，Li +进入NPC的掺杂是对轻质烃的吸附和分离的有希望的吸附剂，并为轻质碳氢化合物分离材料的设计和开发提供了一种新颖的洞察力。

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来源
《Fuel》 |2021年第15期|119647.1-119647.8|共8页
作者
Ma Xiancheng; Liu Baogen; Wu Qingding; Li Dapeng; Chen Ruofei; Zeng Zheng; Li Liqing;
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作者单位

Cent South Univ Forestry & Technol Coll Mech & Elect Engn Changsha 410004 Hunan Peoples R China;

Cent South Univ Sch Energy Sci & Engn Changsha 410083 Hunan Peoples R China;

Cent South Univ Forestry & Technol Coll Mech & Elect Engn Changsha 410004 Hunan Peoples R China;

Cent South Univ Forestry & Technol Coll Mech & Elect Engn Changsha 410004 Hunan Peoples R China;

Cent South Univ Sch Energy Sci & Engn Changsha 410083 Hunan Peoples R China;

Cent South Univ Sch Energy Sci & Engn Changsha 410083 Hunan Peoples R China;

Cent South Univ Sch Energy Sci & Engn Changsha 410083 Hunan Peoples R China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
Nanoporous carbons; Li+ doping; Electrostatic interaction; Adsorption energy; GCMC; DFT;

机译：纳米多孔碳;李+掺杂;静电相互作用;吸附能量;GCMC;DFT;

Specific Li~+ sites in a nanoporous carbon for enhanced light hydrocarbons storage and separation: GCMC and DFT simulations

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