Abstract：In this paper, TixZr1-xMnFe (x=0, 0.25, mole fraction) inspiratory alloy with a single C14 Laves phase structure was prepared by arc melting method. CO2 gas adsorption reaction for ZrMnFe was tested by a self-made simple Sieverts constant volume equipment between 660-700 ℃, to study the adsorption performance as well as the adsorption behavior to CO2 gas. The results show that with the increase of temperature, the adsorption capacity of CO2 increases first and then decreases, and the maximum adsorption capacity is 3.869 mmol/g at 680 ℃, showing the best adsorption performance. After obtaining TixZr1-xMnFe alloy by Ti doping, the adsorption capacity increases by 19.2% compared with that before doping, but the adsorption rate decreases from 0.301 mmol/(g·h) to 0.119 mmol/(g·h) in the first 8 h. The adsorption mechanism was studied based on the first principles, by comparing the adsorption energies, we obtained the optimal adsorption position which is the horizontal orientation vacancy on the surface of ZrMnFe (110), and the adsorption energy is 5.531 eV. Under the study to density of state, it was found that the interaction between the surface of ZrMnFe (110) and CO2 gas molecules is mainly because of the hybridization of 2s orbitals of O and 4p and 4d orbitals of Zr atom.
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2023, Vol. 28 
