Single Nb atom modified anatase TiO2(110) for efficient electrocatalytic nitrogen reduction reaction

Yunnan Gao, Yang Yang, Leiduan Hao, Song Hong, Xinyi Tan*, Tai Sing Wu, Yun Liang Soo, Alex W. Robertson, Qi Yang*, Zhenyu Sun*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

We report the theory-guided design of anatase-supported Nb catalysts for electrochemical N2 reduction reaction (NRR). Theoretical calculations predict that Nb atoms deliver multi-functional enhancement toward the NRR when incorporated in an anatase TiO2(110) catalyst: (1) decreasing the band gap and inducing electrons to promote the conductivity of TiO2(110); (2) suppressing the undesired competitive hydrogen evolution reaction; (3) activating the inert Ti sites for N2 adsorption; (4) enabling fast charge transfer between ∗NNH and the TiO2(110) surface; and (5) reducing the energy barrier of the potential-determining ∗N2 → ∗NNH step, further facilitating NH3 formation. As a result, our Nb-TiO2(110) catalyst exhibits superior activity and selectivity for the NRR, which affords an NH3 production rate of about 21.3 μg h−1 mgcat−1 and NH3 faradaic efficiency of ∼9.2% at −0.5 V (versus reversible hydrogen electrode). This study provides insights for the rational design of efficient electrocatalysts for the NRR.

Original languageEnglish
Pages (from-to)2275-2288
Number of pages14
JournalChem Catalysis
Volume2
Issue number9
DOIs
Publication statusPublished - 15 Sept 2022

Keywords

  • N reduction reaction
  • NH
  • SDG7: Affordable and clean energy
  • anatase TiO
  • crystal facet
  • density functional theory
  • electrocatalysis
  • single atom

Fingerprint

Dive into the research topics of 'Single Nb atom modified anatase TiO2(110) for efficient electrocatalytic nitrogen reduction reaction'. Together they form a unique fingerprint.

Cite this