Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study

2019291 citationsJournal Article

Authors

Chuangwei Liu · Dongguan University of Technology

Qinye Li · Australian Regenerative Medicine Institute

Jie Zhang · Australian Regenerative Medicine Institute

Yonggang Jin · Commonwealth Scientific and Industrial Research Organisation

Douglas R. MacFarlane · Australian Regenerative Medicine Institute

Chenghua Sun · Dongguan University of Technology

Abstract

By first-principles computations, nitrogen becomes activated <italic>via</italic> distal pathway on the single Ru-atom-embedded two boron monolayers, exhibiting relatively low reaction energy barriers of 0.42 and 0.44 eV, respectively.

Topics & Keywords

Ammonia Synthesis and Nitrogen Reduction Hydrogen Storage and Materials MXene and MAX Phase Materials

UN Sustainable Development Goals

Affordable and clean energy

Publication Details

Published in: Journal of Materials Chemistry A

Volume 7, Issue 9, pp. 4771-4776

DOI: 10.1039/c8ta08219g

Field-Weighted Citation Impact: 13.05