Thermodynamic analysis and experimental research on Li intercalation reactions of the intermetallic compound Al2Cu |
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| Institution: | 1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;2. Key Lab of Nonferrous Metals Science and Engineering (Central South University), Ministry of Education, China;1. Materials Research Institute, National Autonomous Universtiy of Mexico, Circuito Exterior S/N, Cd. Universitaria, C.P. 04510, México, D.F.;2. Polytechnic University of the State of Morelos, Boulevard Cuauhnahuac 556, Col. Lomas del Texcal, 62574 Jiutepec, Morelos México;1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China;2. High Magnetic Field Laboratory, Chinese Academy of Sciences, University of Science and Technology of China, Hefei 230026, People’s Republic of China;1. Physico–Mechanical Institute, NAS of Ukraine, Naukova str. 5, 79601 Lviv, Ukraine;1. Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, via Cozzi 55, 20125 Milano, Italy;2. Institut Laue-Langevin, 71 avenue des Martyrs, 38000 Grenoble, France;3. Dipartimento di Fisica, Università di Roma Tor Vergata, via della Ricerca Scientifica 1, 00133 Roma, Italy;4. ENEA, Dipartimento Fusione e Tecnologie per la Sicurezza Nucleare, via Fermi 45, 00044 Frascati, Italy |
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| Abstract: | The lithiation mechanism of the intermetallic compound Al2Cu as anode materials for lithium-ion batteries during lithium intercalation/deintercalation was studied in this paper. The Gibbs free energy changes for five possible electrochemical reactions of Li intercalated into Al2Cu electrode have been calculated based on the first-principles plane-wave pseudopotential method in conjunction with thermodynamic principles. The reaction Li + Al2Cu → LiAl + AlCu that possesses the most negative value of the Gibbs free energy change per unit lithium on average among all the five reactions was claimed to be the lithiation mechanism of Al2Cu electrode. In order to warrant the speculation, the 2032-type coin cells with Al2Cu and lithium metal as the testing and the counter electrode, respectively, was assembled. The electrochemical performance of the cells and the phase changes in Al2Cu electrode were examined. Finally, it is found that the experimental results were consistent with the calculated ones, indicating that the first-principles calculations can be used to investigate the lithiation mechanism of the intermetallic compounds. |
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