Experimental and molecular insights on the regulatory effects of solvent on CaC2 reaction activity

被引：1

作者：

Chen, Zhengrun ^{[1
,2
]}

Xu, Hui ^{[2
]}

Zang, Xiaoteng ^{[2
]}

Meng, Hong ^{[1
,3
]}

Fan, Hongwei ^{[2
]}

Lu, Yingzhou ^{[2
]}

Li, Chunxi ^{[1
,2
,4
]}

机构：

[1] Beijing Univ Chem Technol, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China

[2] Beijing Univ Chem Technol, Coll Chem Engn, Beijing, Peoples R China

[3] Xinjiang Univ, State Key Lab Chem & Utilizat Carbon Based Energy, Minist Educ, Urumqi, Peoples R China

[4] Beijing Univ Chem Technol, Beijing Key Lab Energy Environm Catalysis, Beijing 100029, Peoples R China

来源：

AICHE JOURNAL | 2024年 / 70卷 / 10期

基金：

中国国家自然科学基金;

关键词：

calcium carbide; interface interaction; molecular simulation; quantum chemical calculation; solvent effect; CALCIUM CARBIDE; FREE-ENERGIES; WAVE-FUNCTION; EFFICIENT;

D O I：

10.1002/aic.18511

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Calcium carbide (CaC2) is a valuable carbanion resource, but the reactivity is highly restricted by its insolubility and super-basicity. For this, the effect of solvent and mechanical forces on its reactivity is investigated extensively here via quantum chemistry calculation, molecular dynamic simulation, and experiments. The dissolution free energy of CaC2 in over 100 solvents has been evaluated. DMSO, CH3CN,and DMF can enhance the negative potential and reactivity of CaC2, especially DMSO. The electrostatic interaction of CaC2-solvent mainly originates from the interaction between Ca2+ and O or N atom. The increased electron density aroundC(2 )(2-)is mainly ascribed to the electron transfer from solvent. DMSO can change the ionic orientation of CaC2 interface. The solvent may be deprotonated by C-2(2-),compromising the solvent stability. The interface interaction of CaC2 with DMF and DMSO is verified through FT-IR, and the lattice structure of CaC2 is lost virtually after 0.5h mechanical milling.

引用

页数：13

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