Synthesis of CaC2 and the Adsorption Mechanism of Alkaline Metals on the CaC2 Surface

• DOI: 10.1021/acs.iecr.4c00353
• Publication Date: 2024-05-15T06:10:31Z
• Authors: Jia Lv; Tao Yang; Maierhaba Abudour...; Bo Wei; Lanzhen He; Quan Zhu; Jinrong Ma; Yanfeng Cheng
• Keywords: Alkaline earth metal

Acetylene is an important chemical raw material produced by the reaction of CaC2 and water. During synthesis process calcium carbide, coke formed from highly alkaline coal limestone results in a large amount ash, which not only increases energy consumption but also significantly affects purity CaC2. In order to explore effect ash on CaC2, first, was synthesized high-temperature solid-state reaction, its identified. XRD indicate that main phase this crystal with space group I4/mmm. To further investigate adsorption properties inorganic minerals surfaces, alkali metals Na K surface calculated Density Functional Theory (DFT) calculations. The calculation demonstrate has lowest most stable faces, are good agreement experimental results. Among them, crystalline face (110), configuration for Ca–C bridge site, while Ca–Ca site. atomic population charge density difference values show transfer larger than Na. PDOS analysis demonstrates deep hybridization K, inferred more easily combined carbide