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Researches on the application of calcium carbide residues in carbon fixation is mainly conducted at a macroscopic level, with limited studies exploring the carbon fixation mechanism of calcium carbide residues from a microscopic perspective. It remains unclear whether the various impurities present in calcium carbide residues adversely affect the CO2 adsorption activity of this material. To solve this problem, the phase compositions of calcium carbide residues before and after calcination were analyzed using X-ray diffraction, and density functional theory was employed to construct the most stable low-index crystal planes such as CaO-CaO (0 0 1), CaO-Fe2O3 (0 0 1), CaO-Al2O3 (1 1 1), CaO-MgO (1 0 0) and CaO-SiO2 (0 0 1). Moreover, the adsorption properties of CaO clusters on various impurity-supported surfaces and doped surfaces were simulated, along with the capabilities of these surfaces to support the adsorption of CO2 molecules. The adsorption energy, charge transfer, density of states, and differential charge density of each adsorption system were analyzed. The results indicate that SiO2 does not significantly influence the adsorption process. The four different supported surfaces enhance the anti-sintering performance of calcium carbide residues, with the strength of the effects ranked as follows: Al2O3 > Fe2O3 > MgO > CaO. The adsorption energy on the Al2O3 supported surface is –8.82 eV, which is 1.24, 2.45, and 3.69 times greater than that on the Fe2O3, MgO, and CaO supported surfaces, respectively. The capacities of the various surfaces to support CaO in the adsorption of CO2 are similar, with the electron transfer quantities for the CaO clusters adsorbing CO2 on the CaO, Fe2O3, Al2O3, and MgO supported surfaces being 0.67, 0.68, 0.71 and 0.66 e, respectively. The presence of impurities can effectively improve the anti-sintering performance of calcium carbide residue as a CaO-based material, but can not significantly enhance the CO2 adsorption effect. Compared with the pure CaO supported surfaces, the doped surfaces exhibit a stronger capability for CaO to adsorb CO2, with adsorption energy and electron transfer quantities being –4.92 eV and 0.71 e, respectively.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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