First principle investigation of W/P3C sheet as an efficient single atom electrocatalyst for N2 and NO electrochemical reaction with suppressed hydrogen evolution

Long Lin, Longbin Yan, Ling Fu, Chaozheng He, Kun Xie, Linghao Zhu, Jingwen Sun, Zhanying Zhang

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Electrocatalytic N2 reduction reaction (eNRR) and NO electroreduction reaction (NOER) are considered as the effective methods to synthesize NH3 under ambient conditions. Based on density functional theory, a series of transition metal atoms supported P3C sheet is systematically investigated to screen out the most promising catalyst for eNRR and NOER. The results indicate that the W/P3C could be an efficient single atom catalyst for eNRR and NOER with the limit potentials of −0.70 and −0.59 V respectively. Remarkably, W/P3C is more conducive to eNRR and NOER than hydrogen evolution reaction. It can be concluded that the local geometric and electronic structure are altered due to the interaction between metal and support, which could promote eNRR and NOER. We hope this work could provide promising method to design the effective electrocatalyst.

Original languageEnglish
Article number122068
JournalFuel
Volume308
DOIs
StatePublished - 15 Jan 2022
Externally publishedYes

Keywords

  • First principle
  • NOER
  • PC sheet
  • SACs
  • eNRR

ASJC Scopus subject areas

  • General Chemical Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Organic Chemistry

Fingerprint

Dive into the research topics of 'First principle investigation of W/P3C sheet as an efficient single atom electrocatalyst for N2 and NO electrochemical reaction with suppressed hydrogen evolution'. Together they form a unique fingerprint.

Cite this