Purdue University in Indianapolis

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Bayesian Optimization of Active Materials for Lithium-Ion Batteries
(SAE, 2021-04) Valladares, Homero; Li, Tianyi; Zhu, Likun; El-Mounayri, Hazim; Tovar, Andres; Hashem, Ahmed; Abdel-Ghany, Ashraf E.; Mechanical Engineering, School of Engineering and Technology
The design of better active materials for lithium-ion batteries (LIBs) is crucial to satisfy the increasing demand of high performance batteries for portable electronics and electric vehicles. Currently, the development of new active materials is driven by physical experimentation and the designer’s intuition and expertise. During the development process, the designer interprets the experimental data to decide the next composition of the active material to be tested. After several trial-and-error iterations of data analysis and testing, promising active materials are discovered but after long development times (months or even years) and the evaluation of a large number of experiments. Bayesian global optimization (BGO) is an appealing alternative for the design of active materials for LIBs. BGO is a gradient-free optimization methodology to solve design problems that involve expensive black-box functions. An example of a black-box function is the prediction of the cycle life of LIBs. The cycle life cannot be predicted using a simple closed-form expression but only through the cycling performance test or a numerical simulation. BGO has two main components: a surrogate probabilistic model of the black-box function and an acquisition function that guides the optimization. This research employs BGO in the design of cathode active materials for LIB cells. The training data corresponds to the initial capacity and cycle life of five coin cells with different compositions of LiNixMn2 − xO4 in their cathode, where x is the content of Ni. BGO utilizes the experimental data to identify five new compositions that can produce cells with high initial capacity and\or large cycle life. The surrogate models of the initial capacity and cycle life are Gaussian Processes. The acquisition function is the constrained multi-objective expected improvement. The results show that BGO can identify high-performance active materials for LIBs. Designers can use the data generated during the optimization to decide the composition of the next batch of active materials to be tested, i.e., guide the physical experimentation.
Effect of Cationic (Na+) and Anionic (F-) Co-Doping on the Structural and Electrochemical Properties of LiNi1/3Mn1/3Co1/3O2 Cathode Material for Lithium-Ion Batteries
(MDPI, 2022-06-17) Wang, Hua; Hashem, Ahmed M.; Abdel-Ghany, Ashraf E.; Abbas, Somia M.; El-Tawil, Rasha S.; Li, Tianyi; Li, Xintong; El-Mounayri, Hazim; Tovar, Andres; Zhu, Likun; Mauger, Alain; Julien, Christian M.; Mechanical and Energy Engineering, School of Engineering and Technology
Elemental doping for substituting lithium or oxygen sites has become a simple and effective technique to improve the electrochemical performance of layered cathode materials. Compared with single-element doping, this work presents an unprecedented contribution to the study of the effect of Na+/F- co-doping on the structure and electrochemical performance of LiNi1/3Mn1/3Co1/3O2. The co-doped Li1-zNazNi1/3Mn1/3Co1/3O2-zFz (z = 0.025) and pristine LiNi1/3Co1/3Mn1/3O2 materials were synthesized via the sol-gel method using EDTA as a chelating agent. Structural analyses, carried out by X-ray diffraction, Raman spectroscopy, and X-ray photoelectron spectroscopy, revealed that the Na+ and F- dopants were successfully incorporated into the Li and O sites, respectively. The co-doping resulted in larger Li-slab spacing, a lower degree of cation mixing, and the stabilization of the surface structure, which substantially enhanced the cycling stability and rate capability of the cathode material. The Na/F co-doped LiNi1/3Mn1/3Co1/3O2 electrode delivered an initial specific capacity of 142 mAh g-1 at a 1C rate (178 mAh g-1 at 0.1C), and it maintained 50% of its initial capacity after 1000 charge-discharge cycles at a 1C rate.
Gaussian process-based prognostics of lithium-ion batteries and design optimization of cathode active materials
(Elsevier, 2022-04-30) Valladares, Homero; Li , Tianyi; Zhu, Likun; El-Mounayri, Hazim; Hashem, Ahmed M.; Abdel-Ghany, Ashraf E.; Tovar, Andres; Mechanical and Energy Engineering, School of Engineering and Technology
The increasing adoption of lithium-ion batteries (LIBs) in consumer electronics, electric vehicles, and smart grids poses two challenges: the accurate prediction of the battery health to prevent operational impairments and the development of new materials for high-performance LIBs. Characterized by their flexibility and mathematical tractability, Gaussian processes (GPs) provide a powerful framework for monitoring and optimization tasks. This study employs two GP-based techniques: co-kriging surrogate modelling and Bayesian optimization. The GP training data comes from the cycling performance test of five CR2032 cells with Ni contents of 0.0, 0.4, 0.5, 0.6, and 1.0 in their cathode active material Li2NixMn2-xO4. The co-kriging surrogate predicts the capacity degradation profile of a cell by exploiting information from different cells. Bayesian optimization identifies new Ni compositions that can produce cells with high initial specific capacity and large cycle life. The study shows the predictive capabilities of the co-kriging surrogate when correlated data is available. Bayesian optimization predicts that a Ni content of 0.44 produces cells with an initial specific capacity of 103.4 ± 3.8 mAh g−1 and a cycle life of 595 ± 12 cycles. Furthermore, the Bayesian strategy identifies other Ni contents that can improve the overall quality of the current Pareto front.
Nanostructured Molybdenum-Oxide Anodes for Lithium-Ion Batteries: An Outstanding Increase in Capacity
(MDPI, 2021) Wang, Hua; Li, Tianyi; Hashem, Ahmed M.; Abdel-Ghany, Ashraf E.; El-Tawil, Rasha S.; Abuzeid, Hanaa M.; Coughlin, Amanda; Chang, Kai; Zhang, Shixiong; El-Mounayri, Hazim; Tovar, Andres; Zhu, Likun; Julien, Christian M.; Mechanical and Energy Engineering, School of Engineering and Technology
This work aimed at synthesizing MoO3 and MoO2 by a facile and cost-effective method using extract of orange peel as a biological chelating and reducing agent for ammonium molybdate. Calcination of the precursor in air at 450 °C yielded the stochiometric MoO3 phase, while calcination in vacuum produced the reduced form MoO2 as evidenced by X-ray powder diffraction, Raman scattering spectroscopy, and X-ray photoelectron spectroscopy results. Scanning and transmission electron microscopy images showed different morphologies and sizes of MoOx particles. MoO3 formed platelet particles that were larger than those observed for MoO2. MoO3 showed stable thermal behavior until approximately 800 °C, whereas MoO2 showed weight gain at approximately 400 °C due to the fact of re-oxidation and oxygen uptake and, hence, conversion to stoichiometric MoO3. Electrochemically, traditional performance was observed for MoO3, which exhibited a high initial capacity with steady and continuous capacity fading upon cycling. On the contrary, MoO2 showed completely different electrochemical behavior with less initial capacity but an outstanding increase in capacity upon cycling, which reached 1600 mAh g−1 after 800 cycles. This outstanding electrochemical performance of MoO2 may be attributed to its higher surface area and better electrical conductivity as observed in surface area and impedance investigations.
Silver Nanocoating of LiNi0.8Co0.1Mn0.1O2 Cathode Material for Lithium-Ion Batteries
(MDPI, 2023-04-23) Li, Xintong; Chang, Kai; Abbas, Somia M.; El-Tawil, Rasha S.; Abdel-Ghany, Ashraf E.; Hashem, Ahmed M.; Wang, Hua; Coughlin, Amanda L.; Zhang, Shixiong; Mauger, Alain; Zhu, Likun; Julien, Christian M.; Mechanical and Energy Engineering, School of Engineering and Technology
Surface coating has become an effective approach to improve the electrochemical performance of Ni-rich cathode materials. In this study, we investigated the nature of an Ag coating layer and its effect on electrochemical properties of the LiNi0.8Co0.1Mn0.1O2 (NCM811) cathode material, which was synthesized using 3 mol.% of silver nanoparticles by a facile, cost-effective, scalable and convenient method. We conducted structural analyses using X-ray diffraction, Raman spectroscopy, and X-ray photoelectron spectroscopy, which revealed that the Ag nanoparticle coating did not affect the layered structure of NCM811. The Ag-coated sample had less cation mixing compared to the pristine NMC811, which could be attributed to the surface protection of Ag coating from air contamination. The Ag-coated NCM811 exhibited better kinetics than the pristine one, which is attributed to the higher electronic conductivity and better layered structure provided by the Ag nanoparticle coating. The Ag-coated NCM811 delivered a discharge capacity of 185 mAh·g-1 at the first cycle and 120 mAh·g-1 at the 100th cycle, respectively, which is better than the pristine NMC811.
Structural and Electrochemical Properties of the High Ni Content Spinel LiNiMnO4
(MDPI, 2021) Li, Tianyi; Chang, Kai; Hashem, Ahmed M.; Abdel-Ghany, Ashraf E.; El-Tawil, Rasha S.; Wang, Hua; El-Mounayri, Hazim; Tovar, Andres; Zhu, Likun; Julien, Christian M.; Mechanical and Energy Engineering, School of Engineering and Technology
This work presents a contribution to the study of a new Ni-rich spinel cathode material, LiNiMnO4, for Li-ion batteries operating in the 5-V region. The LiNiMnO4 compound was synthesized by a sol-gel method assisted by ethylene diamine tetra-acetic acid (EDTA) as a chelator. Structural analyses carried out by Rietveld refinements and Raman spectroscopy, selected area electron diffraction (SAED) and X-ray photoelectron (XPS) spectroscopy reveal that the product is a composite (LNM@NMO), including non-stoichiometric LiNiMnO4-δ spinel and a secondary Ni6MnO8 cubic phase. Cyclic voltammetry and galvanostatic charge-discharge profiles show similar features to those of LiNi0.5Mn1.5O4 bare. A comparison of the electrochemical performances of 4-V spinel LiMn2O4 and 5-V spinel LiNi0.5Mn1.5O4 with those of LNM@NMO composite demonstrates the long-term cycling stability of this new Ni-rich spinel cathode. Due to the presence of the secondary phase, the LNM@NMO electrode exhibits an initial specific capacity as low as 57 mAh g−1 but shows an excellent electrochemical stability at 1C rate for 1000 cycles with a capacity decay of 2.7 × 10−3 mAh g−1 per cycle.

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