Journal of Energy Storage 82 (2024) 110196

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Journal of Energy Storage

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Research papers

Machine learning assisted prediction in the discharge capacities of novel

MXene cathodes for aluminum ion batteries
Jiahui Li a, 1, Shengkun Xi a, 1, Tongxing Lei a, Ruijun Yao a, Fanshuai Zeng d, Junwei Wu a,
Shaobo Tu d, *, Xingjun Liu a, b, c, **
a
School of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen, 518055, China
b
College of Materials and Fujian Provincial Key Laboratory of Materials Genome, Xiamen University, Xiamen 361005, China
c
State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Shenzhen, 518055, China
d
School of Physics and Materials Science, Nanchang University, Nanchang, Jiangxi 330031, China

A R T I C L E I N F O A B S T R A C T

Keywords: Conventional experimental methods are widely utilized to discover novel cathode materials for aluminum ion
Machine learning batteries (AIB), but their high price and low-efficiency present extra challenges when dealing with the vast family
Aluminum ion batteries of MXene materials. In order to vigorously promote the application and development of MXene cathodes in
MXene cathodes
aluminum ion batteries, a new accelerable method to predict the discharge capacities based on machine learning
Auxiliary means
is proposed. Firstly, we establish and train the machine learning models which extract from experimental results
of several MXene cathodes (Nb2C, Ti3C2, and V2C) to predict the battery status and initial discharge capacity of
mentioned cathodes. Secondly, we refine the models using few Ti2C experimental results to successfully predict
the battery status and initial discharge capacity for new Ti2C cathode, which exhibit higher capacity and longer
cycle life than Nb2C, Ti3C2 and V2C cathodes. This work provides a new method for predicting electrochemical
properties of advanced energy materials beyond MXene materials for aluminum-ion batteries, including but not
limited to carbon materials or transition metal oxides.

1. Introduction potential in several application scenario including energy storage and

The escalating need for secure and economically viable energy
storage units has been accelerating the exploration of substitutional
battery technologies beyond Lithium-ion batteries [1,2]. Aluminum ion
batteries (AIB) have gained considerable attention as a potential alter­
native to lithium-ion batteries due to their low cost, high security, and
high theoretical exceptional volumetric (8046 mAh cm− 3) and gravi­
metric capacity (2980 mAh g− 1) [3]. Additionally, the relative abun­
dance of aluminum, coupled with its low chemical reactivity in the
atmosphere, plays a pivotal role in reducing battery costs while simul­
taneously streamlining the fabrication process. Nonetheless, the prog­
ress of AIB is constrained significantly by the lack of cathode materials
that can adequately intercalate/de-intercalate [AlCl4]− /(Al3+) ions
[4–7].
The emerging group of MXenes has demonstrated promising
harvesting [8,9], electromagnetic interference shielding [10], super­
capacitors [11], solar-driven applications [12] and sensing [13] due to
their remarkable electrochemical characteristics [14], adaptable surface
chemistry [15], adjustable optical absorption [16], and processability in
solution. Two-dimensional transition metal carbides and/or nitrides
(MXenes) are commonly synthesized using selective etching of the
atomic layer of group “A” atoms from MAX phases [15]. The 2D MXenes
family have an overall formula of Mn+1XnTx (n = 1– 4), where M is an
early-transition metal, X denotes carbon and/or nitrogen, while Tx
stands for the surface terminations (including but not limited to –O,
-OH, and –F groups) [17,18]. Recently, several MXene materials
(Ti3C2Tx, V2CTx and Nb2CTx) have been investigated as cathode mate­
rials for AIB [4,19–21], demonstrating promising energy storage ca­
pacity, high reversibility and stability. Nevertheless, the development of
MXene cathode materials relying on conventional trial-and-error

* Corresponding author.
** Correspondence to: X. Liu, School of Materials Science and Engineering, Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen
518055, China.
E-mail addresses: shaobo.tu@ncu.edu.cn (S. Tu), xjliu@hit.edu.cn (X. Liu).
1
Contributed equally to this paper.

https://doi.org/10.1016/j.est.2023.110196
Received 31 October 2023; Received in revised form 1 December 2023; Accepted 18 December 2023
Available online 18 January 2024
2352-152X/© 2023 Published by Elsevier Ltd.
J. Li et al. Journal of Energy Storage 82 (2024) 110196

experimental techniques are arduous and time-consuming due to the

Accurancy = na /nt , (1)
vast family of MXenes. Thus far, there has been a concerted effort to
integrate big data and artificial intelligence into the field of materials Where nt and na represent the total number of the samples and the
research [22,23]. Machine learning (ML) represents a type of algorithm number of correct predictions, respectively. The criteria of accuracy
that is capable of autonomously acquiring novel knowledge akin to need to be higher than 90 %. Several precision indexes of regression
human cognition. By effectively mining extant data, ML can extract model, such as determination coefficient R and R2, mean absolute error
salient information, establish predictive models delineating the in­ (MAE) and root mean square error (RMSE), are evaluated, defined as
terrelationships between various governing factors and target proper­ follows:
ties, and leverage such models to predict heretofore unknown materials
∑ n
within new systems [24]. With the aid of machine learning algorithms, a (Yi − Y)( ̃ Y ̃ i − Y) ̃
series of advanced MXene materials have been successfully and effi­ i=1
R = √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
̅ √ ̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅, (2)
∑ n ∑n
ciently developed. Anand [25] employed Density Functional Theory (Yi − Y)2 ̃
i=e (Y i − Y)
̃ 2
(DFT) calculations and machine learning (ML) descriptors to systemat­ i=1

ically screen and examine various combinations of MXenes based on the

R2 = R × R, (3)
stability and adsorption free energy of intermediates. Mu He [26]
demonstrated that using machine learning to investigate the stabilities
1∑ n
of Mn+1Xn-type MXene is feasible. However, there are limited reports on MAE = ̃ i |,
|Yi − Y (4)
n i=1
the utilization of machine learning in the development of MXene cath­
odes for AIB. Herein, we propose a ML-accelerated method to predict the √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
battery status and initial discharge capacity of novel MXene cathodes for 1∑ n
RMSE = (Yi − Y ̃ i )2 , (5)
AIB. Specifically, we established and trained the machine learning n i=1
models extracted from experimental results of several MXene cathodes
(Nb2C, Ti3C2, and V2C) and the few Ti2C experimental results are used to Where n is the number of the data, while Y and Y ̃ denote the true and the
refine and improve the model performance to predict the battery status predicted values of the initial discharge capacity, respectively. R value
and initial discharge capacity for new Ti2C cathode. In short, the effi­ falls between (− 1,1), and thus R2 value falls within (0,1). The closer the
ciency of this ML-assisted method is two times faster than that of value of R to 1, the better the performance of the model prediction will
traditional experimental method, which is expected to deeply impact in be. MAE reflects the true error, while RMSE is more sensitive to outliers.
the development of MXene cathodes for AIB. A smaller MAE and RMSE value indicate that the model is under-fitting
[24,29,30].The impact level of the features was evaluated with the
2. Materials and methods relative importance (Ir ) to measure the impact of these features on the
battery status and initial discharge capacity, which is given as:
2.1. Machine learning method
IT
Ir = (6)
2.1.1. Data set Imax
41 pieces of experimental results extracted from above MXene ma­ Where IT is the importance of the feature calculated by the model,
terials (Nb2C, Ti3C2 and V2C) were collected to train ML models. The Imax is the highest importance calculated by the model among all the
characteristics of collected data were used to train ML models described features. The values of Ir lies between 0 and 1. Principal component
briefly as follows: (1) Replace the name of elements with the micro­ analysis (PCA) is a statistical process that uses orthogonal trans­
scopic characteristics of elements, including first ionization energy, formation to convert a series of observations of possible related variables
electronegativity, covalent radius, melting point, boiling point, atomic into a set of linear independent variables referred to as principal com­
weight, atomic radius and density; (2) The microscopic characteristics of ponents, which is employed to reduce the dimensionality of the data. A
elements, atomic ratio, etching process parameters and the own char­ new feature vector → y k is defined by the following linear transformation:
acteristics of MXenes are used as X variables for the models, with Y1 and
Y2 representing the battery status and initial discharge capacity.
→
y k = wT →
xk (7)

Where w is a matrix with orthonormal columns, →

2.1.2. Model selection of ML algorithms
Since each algorithm has its own area of expertise [27], we intro­
duced multiple machine learning algorithms, including Random Forest
(RF), Gradient Boosting (GB), AdaBoost, Support Vector Machine
(SVM), Artificial Neural Network (ANN), K-Nearest Neighbors (KNN)
Gaussian Process (GP), to establish battery status and initial discharge
capacity predict models, which correspond to classification and regres­
sion models respectively. The best-performed algorithm would be used
to predict the battery status and initial discharge capacity of MXene
cathodes for AIB. The mentioned algorithms were verified by using K-
fold cross-validation to mitigate overfitting and guarantee the inde­
pendence of test results relative to training dataset. The dataset was
divided equally into K independently iterated subsets, one of which was
used as the test set each time and the others were utilized for new
training sets [28]. K was set to be 10 in this work.
2.1.3. Performance evaluation of ML algorithms
The effectiveness of a classification model was determined by its
“Accuracy” metric, indicating the ratio of correctly predicted samples to
the total number of samples as shown in the following equation:
T
y k has fewer rows
than →x k . The first three principal components are used to represent most
of the information contained in >20 features [29].
2.1.4. Operating environment of ML
The ML algorithms embedded with sklearn package were running
upon Python 3.0 version on a PC with Microsoft Windows 11, Intel Core
(TM) i7-10875H, CPU 2.30 GHz, and 16 GB of RAM.
2.2. Experimental secton
2.2.1. Synthesis of few-layered Ti2C MXenes
The sequential etching and delamination method were used to pre­
pare the few-layered Ti2C MXenes: 1 g of Ti2AlC MAX powders was
selectively etched using 10 ml of 48 % concentrated HF acid solution
and stirred for 24 h at room temperature. The resulting powder was
repeatedly washed and centrifuged with deionized water (3500 rpm for
three minutes) to remove the remained HF acid and impurities until the
pH of the supernatant increased to ~6 to obtain etched Ti2C. For
delamination, the etched Ti2C was intercalated with tetramethy­
lammonium hydroxide (TMAOH) for 12 h at a ratio of 1 g Ti2C to 20 mL

2
J. Li et al.
Fig. 1. Schematic workflow for performance prediction of MXene cathodes for aluminum ion batteries (AIB).
1 M TMAOH. The intercalated powder was washed with deionized water
for several centrifugation rounds to fabricate few-layered Ti2C MXenes,
denoted as Ti2C.
2.2.2. Preparation of Al-ion batteries
The Ti2C cathode for the aluminum-ion battery were fabricated by
uniformly mixing Ti2C with carbon black powders and polyvinylidene
fluoride (PVDF) binder at a 7:2:1 mass ratio in N-Methylpyrrolidone
(NMP) solvent. Then the resulting slurry was directly cast on a piece of
molybdenum foil collector to form the final Ti2C cathode. After drying at
110 ◦ C under vacuum for 12 h, the Ti2C cathode was assembled with Al
anode, AlCl3/1-Ethyl-3-methyl imidazolium chloride ([EMIm]Cl) elec­
trolyte with a 1.3:1 M ratio, and Whatman GF/C microporous mem­
branes separator to fabricate a Swagelok-type Al ion battery in the
glovebox.
Fig. 2. (a) Prediction accuracies of battery status by using different algorithms. (b) The PCA classification results of battery status based on RFC algorithm on the
training set.
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Journal of Energy Storage 82 (2024) 110196
2.2.3. Characterizations and measurements
The structure and morphology of Ti2AlC MAX and Ti2C MXene were
studied through scanning electron microscopy (SEM: Zeiss Merlin) and
X-ray diffraction (XRD: Bruker D8 Advance). The cycling performance of
Ti2C cathode was evaluated using a Neware battery testing system in a
2.3 V voltage window (0.1–2.4 V) at a current density of 100 mA g− 1.
3. Results and discussion
Fig. 1 illustrates the workflow of the proposed machine learning
strategy, which is applied on the speculation of the electrochemical
performance of MXene cathodes for AIB. Generally, a classification
model for predicting battery status was established based on the
experimental results of several MXene cathodes with over 70 % reten­
tion rate after 100 cycles at a current density of 100 mA g− 1. Typically, if
J. Li et al.
Fig. 3. The performance of each ML algorithm in terms of R, R2, MAE and RMSE on the training set by 10-fold cross-validation: (a) R and R2 and (b) MAE and RMSE;
(c) Prediction results of initial discharge capacity based on GBR algorithm.
the capacity retention rate of a AIB after 100 cycles at a current density
of 100 mA g− 1 is <70 %, it is deemed damaged. Therefore, there are two
conditions: good or bad battery status. After removing the data of
damaged batteries, a regression model was used to predict the initial
discharge capacity of MXene cathodes for AIB.
3.1. Establishment of ML models for predicting battery status and initial
discharge capacity
3.1.1. Predicting battery status of MXene materials
As the (dis)-charge progresses, the capacity usually decays as
increasing the charge-discharge cycles, which determines the battery
status [31–33]. Here, we called good battery status with a capacity
retention rate higher than or equal to 70 % after 100 cycles at a current
density of 100 mA g− 1, otherwise called bad battery status. Fig. 2 (a)
shows the evaluated accuracies of various ML algorithms in battery
status prediction by performing 10-fold cross-validation, where the
random forest classification (RFC) algorithm exhibited the best perfor­
mance in battery status prediction due to its highest accuracy of 92.68
Fig. 4. The relative importance of different features on (a) battery status based on Random Forest Classification model and (b) initial discharge capacity based on
Gradient Boosting Regression model.
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Journal of Energy Storage 82 (2024) 110196
%. All the relevant parameters of ML algorithm illustrated in Table S1.
Fig. 2 (b) depicts a PCA classification result about battery status pre­
diction based on RFC algorithm with 97 % interpretation degree, which
indicated that primary information will be largely retained and dimen­
sionality reduction method is feasible.
3.1.2. Predicting initial discharge capacity of MXene cathodes
Fig. 3 (a)-(b) demonstrates the performance of each ML algorithm in
the prediction of initial discharge capacity. Among all the mentioned ML
algorithms, Gradient Boosting Regression (GBR) algorithm exhibited the
best performance, with the highest R value of 0.9368, the lowest MAE
value 6.6305 and the lowest RMSE value of 8.9830. The predict result
for initial discharge capacity of GBR algorithm are shown in Fig. 3 (c),
which indicated that the closer the red fitting line is to the dashed line,
the more accurate the prediction result of GBR algorithm is.
3.1.3. Feature importance
As shown in Fig. 4, the relative importance of different features on
battery status and initial discharge capacity were extracted from RFC
J. Li et al.
Table 1
Prediction standards of optimized ML models.
Prediction Model Indicator Precision Requirement of 2 or 3 Pieces
of Data
Battery status model Accuracy 100 %
R >0.9
Initial discharge capacity
model
MAE <2
RMSE <2
and GBR. The names of the features are too long to be directly reflected
in the figure, and codes are used to represent the full feature names
which are provided in Table S2. The interlayer spacing and theoretical
capacity of MXene cathodes have the most influence on battery status
and initial discharge capacity of AIB shown in Fig. 4 (a) and Fig. 4 (b),
respectively. This prediction results of ML models are consistent with the
published references [34–36]. In particular, we found that the param­
eters of etching process and the other own properties of MXene also had
significant influence on battery status and initial discharge capacity of
AIB.
3.2. Application of ML models for Ti2C cathode
According to the previous report, the smaller relative molecular mass
of MXene cathodes, the greater its theoretical capacity [4]. Compared
with Nb2C, Ti3C2, and V2C, Ti2C process a smaller relative molecular
mass indicating that it might be provided a higher theoretical capacity as
cathode for Al-ion battery. Therefore, the experimental results of
Nb2C、Ti3C2 and V2C cathodes were used to train machine learning
models to predict the battery status and initial discharge capacity of Ti2C
cathode. Moreover, it is necessary to modify the ML models due to the
poor precision of models without the information about Ti2C. The pre­
diction standards of optimized ML models are shown in Table 1.
2 or 3 pieces of Ti2C experimental results randomly in each round
was verified to evaluating the performance of classification and
regression models, respectively. After one-round iteration for 2 pieces of
data, the accuracy of classification model for predicting battery status of
Ti2C cathode of the 2 pieces of data was improved from 50.00 % to 100
%. Moreover, we use the rest unverified data from experimental method
to test the improvement of ML generalization. The results show that the
prediction accuracy of Ti2C cathode is improved from 44.44 % to 88.89
% only after one-time model optimization. In addition, the PCA classi­
fication results of battery status for Ti2C cathode before and one-time
model optimization are shown in Fig. 5, they both have an interpreta­
tion degree of 96.64 %.
One-time optimization of regression model for predicting initial
Fig. 5. The PCA classification results of battery status for Ti2C cathode based on RFC algorithm. (a) without optimization (accuracy is 44.44 %); (b) one-time
optimization (accuracy is 88.89 %).
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Journal of Energy Storage 82 (2024) 110196
discharge capacity of Ti2C cathode was demonstrated in Fig. 6. It can be
found that the predicted precision of the model is significantly
improved. After one-time optimization for the 3 pieces of data, the R
value increased from 0.2819 to 0.9285, while the MAE and RMSE value
decreased from 3.3486 to 1.1496 and 3.9882 to 1.1500, respectively.
Fig. 7 (a) shows the performance of the optimized ML model in
predicting initial discharge capacity of Ti2C cathode, where the R, MAE
and RMSE values are 0.9225, 1.4795 and 1.6836, respectively. The
overall prediction results are shown in Fig. 7 (b), which indicated that
the initial discharge capacity of Ti2C cathode is range from 153 to 158
mAh g− 1. Subsequently, we also verified the prediction results from ML
models through experimental tests.
3.3. Experimental validation
Ti2C MXene flakes were synthesized using hydrofluoric acid to
selectively etch the Al atomic layer from the parent Ti2AlC MAX phase
and a well-controlled delamination process subsequently (see the
experimental section for details in Section 2.2). As shown in Fig. 8 (a),
The Ti2AlC MAX manifests typical closely packed layered architecture.
After etching of Ti2AlC MAX precursor and delaminating in TMAOH
solution, the Ti2C nanosheets was obtained shown in Fig. 8 (b), which
indicated the characteristic of a 2D nature and confirmed the single-
layered microstructure of the Ti2C MXene. Fig. 8 (c) displays the XRD
patterns of the parent Ti2AlC phase and 2D Ti2C MXene flakes.
Compared to Ti2AlC, the characteristic (002) XRD peak of Ti2C MXene
was shifted toward a lower angle, i.e., 2θ = 7.39◦ , indicating a larger d-
spacing (1.195 nm) caused by the removal of Al atoms and the proper
TMAOH-based delamination. The enlarged d-spacing of Ti2C sublayers
is believed to benefit the transportation of cations and anions during the
charge/discharge process of Al-ion batteries. Meanwhile, most of the
non-basal-plane peaks, e.g., (101), (103), and (106), have significantly
wanned or disappeared. Fig. 8 (d) depicts the (dis)-charge voltage pro­
files of Ti2C cathode at a current density of 100 mA g− 1 in the first cycle,
where a charge capacity of 188 mAh g− 1 and a discharge capacity of 156
mAhg− 1 were observed, which is consistent with the predicted results of
machine learning. The cyclic stability of Ti2C was further testified, Fig. 8
(e) shows a discharge capacity of ~111 mAh g− 1 with a capacity
retention of ~71 % after 100 cycles.
4. Conclusions
The conventional trial-and-error experimental methods are arduous
and time-consuming for discovering MXene cathodes for aluminum-ion
batteries. In this work, a new accelerate method was proposed to predict
discharge capacities of MXene cathode for AIBs based on machine
J. Li et al. Journal of Energy Storage 82 (2024) 110196

Fig. 6. The predicted precision of regression model for predicting initial discharge capacity of Ti2C cathode before (red points or bars) and one-time optimization
(blue points or bars). (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)

Fig. 7. The performance (a) and overall prediction results (b) of optimized ML model in predicting initial discharge capacity of Ti2C cathode.

learning algorithms. This method combines classification and regression
models of supervised learning to predict the battery status and initial
discharge capacity, which can accelerate to discover new MXene cath­
odes for aluminum-ion batteries to achieve higher capacity and longer
cycle life. Specifically, we established and trained the machine learning
models extracted from experimental results of several MXene cathodes
(Nb2C, Ti3C2, and V2C) to predict the battery status and initial discharge
capacity of new Ti2C cathodes and only a few Ti2C experimental results
are iteratived to refine and improve the model performance. Finally, the
predictive results of machine learning are verified through experiments
to determine their accuracy. Above all, the method provides a promising
avenue for predicting the battery status and initial discharge capacity of
advanced energy materials beyond Mxene materials for aluminum-ion
batteries, such as carbon materials or transition metal oxides materials.

6
J. Li et al.
Fig. 8. SEM images of (a) Ti2AlC MAX and (b) Ti2C MXene. XRD patterns (c) of the Ti2AlC MAX and Ti2C MXene. The first (dis)-charge voltage profiles (d) and cyclic
performance (e) of Ti2C cathode at a current density of 100 mA g− 1.
CRediT authorship contribution statement
Jiahui Li: Conceptualization, Data curation, Formal analysis,
Investigation, Methodology, Writing – original draft, Writing – review &
editing. Shengkun Xi: Data curation, Methodology, Conceptualization,
Formal analysis, Investigation, Writing – original draft, Writing – review
& editing. Tongxing Lei: Investigation. Ruijun Yao: Methodology.
Fanshuai Zeng: Methodology. Junwei Wu: Methodology. Shaobo Tu:
Data curation, Methodology. Xingjun Liu: Conceptualization, Investi­
gation, Methodology, Project administration, Resources.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Data availability
The authors do not have permission to share data.
Acknowledgements
This work was supported by the Shenzhen Science and Technology
Program (Grant No. JCYJ20220531095212027) and the National Nat­
ural Science Foundation of China (Grant No. 52203092).
Appendix A. Supplementary data
Supplementary data to this article can be found online at https://doi.
org/10.1016/j.est.2023.110196.
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