Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

Huilong Dong, Yujin Ji, Lifeng Ding, Youyong Li*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

13 Citations (Scopus)


In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for the oxygen reduction reaction (ORR) and the nitrogen reduction reaction (NRR). The "2D binary compound" strategy for designing ORR electro-catalysts shows promising applications, which benefits from abundant intrinsic catalytic sites for the adsorption of reaction intermediates. And with the "activated B site" strategy for designing NRR electro-catalysts, several novel NRR electro-catalysts with extremely low limiting potential are developed. Computational-simulation-driven material design from a bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.

Original languageEnglish
Pages (from-to)25535-25547
Number of pages13
JournalPhysical Chemistry Chemical Physics
Issue number46
Publication statusPublished - 2019

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