Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts
Beijing University of Chemical Technology · University of Puerto Rico at Río Piedras · +2 more institutions
Abstract
Developing efficient catalysts for nitrogen fixation is becoming increasingly important but is still challenging due to the lack of robust design criteria for tackling the activity and selectivity problems, especially for electrochemical nitrogen reduction reaction (NRR). Herein, by means of large-scale density functional theory (DFT) computations, we reported a descriptor-based design principle to explore the large composition space of two-dimensional (2D) biatom catalysts (BACs), namely, metal dimers supported on 2D expanded phthalocyanine (M2-Pc or MM′-Pc), toward the NRR at the acid conditions. We sampled both homonuclear (M2-Pc) and heteronuclear (MM′-Pc) BACs and constructed the activity map of BACs by…
Citation impact
- FWCI
- 36.96
- Percentile
- 100%
- References
- 107
Authors
6- XGXiangyu Guo
Beijing University of Chemical Technology
- JGJinxing Gu
University of Puerto Rico at Río Piedras
- SLShiru Lin
University of Puerto Rico at Río Piedras
- SZShengli ZhangCorresponding
Nanjing University of Science and Technology, Ministry of Industry and Information Technology
- ZCZhongfang ChenCorresponding
University of Puerto Rico at Río Piedras
Topics & keywords
- Homonuclear molecule
- Heteronuclear molecule
- Chemistry
- Catalysis
- Selectivity
- Density functional theory
- Combinatorial chemistry
- Molecule