Designing and Discovering Novel Nanomaterials for Energy and Electronics Applications via High-throughput Computations

Du Aijun
School of Chemistry and Physics, Faculty of Science, Queensland University of Technology, Gardens Point
Campus, QLD 4001, Brisbane, Australia

EXTENDED ABSTRACT: Material properties are in-principle determined by electronic structure. Firstprinciples calculations can now accurately predict materials’ electronic structure, allowing high-throughput explorations of exotic physics and chemistry to accelerate the discovery and design of innovative materials for energy/electronics applications. In this talk, I will present some examples from my research showing how high-throughput computations make significant contributions to the rational design of 2D materials to guide the experimental developments. These include (i) computational screening and experimental verification of the optimal 2D MXenes for efficient hydrogen evolution reaction; (ii) theory guided experimental synthesis of topological defect in graphene as efficient electrocatalysts; (iii) computational design and experimental validation of bi-metal doped perovskite materials as the cathode of solid oxide fuel cell; (iv) the prediction of novel 2D transition metal boride with ultrafast Dirac transport channel; (v) the prediction of new type of stable 2D ferroelectric MXenes; (vi) screening asymmetrical dual-metal dimers embedded on the N-doped graphene for catalyzing nitrogen fixation.