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Condens. Matter 2022, 7, 8 7 of 9 Here, F (=26,801 mAh mol−1) is the Faraday constant, and MWFO/xLi is the molecular weight of the Li containing ferrous oxalate models. Since we have not modeled intercalation of multiple Li species to obtain the maximum number of Li species that can be intercalated (x), we have considered the case where each model structure only accommodates one Li atom/ion. This gave the AC values of 64.00, 54.60 and 50.87 mAh g−1 for AFO, PHFO, and FOD, respectively. These AC values indicate that AFO has the highest capacity for application as an anode in Li-ion batteries. AFO is also associated with higher long- term stability [45]. Our AC trend showing fully dehydrated ferrous oxalate with about 20% higher adsorption capacity agrees with experimental measurements [10,45]. Clearly, the actual value of the capacity would be higher if more than one Li atom/ion can be accommodated in the model structure. 3.4. Li+ vs. Li0 Intercalation Electrochemical performance of AFO, PHFO, and FOD was assessed by modeling the intercalation of Li0 as well as Li+. The choice of Li0 is in accord with the general practice of system neutrality and delocalization of Li charge in periodic structures. The choice of Li+ was motivated by the expected electron transfer reaction (Fe2+ + Li+ Fe3+ + Li0). The results summarized in Table 2 indicate that both choices yield similar performance and demonstrate the inhibitory effect of structural water and the higher anodic efficiency of AFO. Figures 1 and S2–S6, and Table 1 further show the insensitivity of our qualitative results to the computational level and Li charge state used in the computations. 4. Conclusions Using DFT-based simulations, we demonstrate the mechanism of Li intercalation in ferrous oxalate materials with different structural water contents. The electrochemical activity of the materials for application to Li-ion battery anodes is evaluated. Our analysis indicates that the presence of water decreases the capacity of ferrous oxalate for Li interca- lation and increases the resulting voltage, and degrades its performance as an anode by inhibiting its electrochemical activity. Supplementary Materials: The following supporting information can be downloaded at: https: //www.mdpi.com/article/10.3390/condmat7010008/s1, Section S1: Computational level validation; Figure S1: Geometry of FOD optimized for different spin states at various computational levels; Figures S2 and S3: Changes in the structure of FOD, PHFO and AFO upon Li+/Li0 intercalation and the corresponding adsorption energies and open circuit voltages; Figure S4: The structure of FOD after Li+ intercalation and the corresponding adsorption energy and the open-circuit voltage; Figures S5 and S6: Changes in the density of states (DOS) of FOD, PHFO and AFO upon Li+/Li0 intercalation; Table S1: Zero-point energy corrected electronic energy, Gibbs free energy and the total spin of FOD before and after annihilation in different spin states for various computational levels; Table S2: Comparison of the geometry of the FOD model (13tet) optimized at different levels of theory with the experimental structure. Author Contributions: Conceptualization, B.B.; Formal analysis, F.K. and M.K.; Funding acquisition, A.B.; Investigation, F.K. and M.K.; Project administration, B.B.; Resources, B.B. and A.B.; Supervision, B.B.; Writing—original draft, F.K. and M.K.; Writing—review & editing, B.B. and A.B. All authors have read and agreed to the published version of the manuscript. Funding: The work at LUT university was supported by the project Puhdas Ilma from the PROFI 5 support of the Academy of Finland (Grant no. 326325). The work at Northeastern University was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences Grant No. DE- FG02-07ER46352, and the NERSC supercomputing center through DOE Grant No. DE-AC02-05CH11231. M.K. acknowledges the support of the Research Council of Norway through its Centres of Excellence scheme (Grant No. 262695) and its Mobility Grant scheme (Grant No. 301864), as well as the Norwegian Supercomputer Program NOTUR through a grant for computer time (Grant No. NN4654K).PDF Image | Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
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