Computational Discovery and Design of MXenes for Energy Applications: Status, Successes, and Opportunities

Abstract

MXenes (M n+1X n , e.g., Ti3C2) are the largest 2D material family developed in recent years. They exhibit significant potential in the energy sciences, particularly for energy storage. In this review, we summarize the progress of the computational work regarding the theoretical design of new MXene structures and predictions for energy applications including their fundamental, energy storage, and catalytic properties. We also outline how high-throughput computation, big data, and machine-learning techniques can help broaden the MXene family. Finally, we present some of the major remaining challenges and future research directions needed to mature this novel materials family.

An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery

“…An exciting arena of materials design is the development of new functional materials for energy conversion and storage. Multi-scale high-throughput computational screening studies have recently been utilized as systematic approaches 31,32 in order to accelerate the discovery of new 2D energy materials for photovoltaics [33][34][35] as well as photocatalytic solar fuel generation through the conversion of feedstock molecules, including H 2 O 12,31,[36][37][38] , CO 2 37,39,40 , and N 2 37 . To illustrate the use of AI methods for the virtual screening of candidate 2D materials, Fig.…”

Recent progress on discovery and properties prediction of energy materials: Simple machine learning meets complex quantum chemistry

“…In addition to accelerating the development of energy materials, ML can also optimize the QC calculation methods. Even tremendous progress has been realized, there is no universal method for different systems (such as electride [96,97], MXenes [98,99]) till now. Here, some selected examples are discussed analyze the role of ML in the field of energy materials.…”

Interlayer Space Engineering of MXenes for Electrochemical Energy Storage Applications

“…used DFT calculations to predict the feasibility of the application of MXenes as LIBs electrode materials [26] . Other computational attempts have been made to understand the physics and chemistry of this very promising family of two‐dimensional materials, and their exceptional properties for electronic and energy storage applications [27, 28] . Additionally, intensive works have been done on the MXene materials for energy storage devices both experimentally and computationally.…”

“…[26] Other computational attempts have been made to understand the physics and chemistry of this very promising family of two-dimensional materials, and their exceptional properties for electronic and energy storage applications. [27,28] Additionally,i ntensive works have been done on the MXenematerials for energy storage devices both experimentally and computationally.H owever,m ost of MXenes amples deliver quite low ion storage capabilities in practice. For instance, by directly etching Ti 3 AlC 2 with HF,t he obtained Ti 3 C 2 T x MXene show limited interlayer spacingo f0 .98 nm and low energy storage capacity.…”