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Vacancy engineering of WO3- nanosheets for electrocatalytic NRR process - a first-principles study
Linfei Luo1, Bojun Wang, Jianwei Wang
1State Key Laboratory of Electronic Thin Film and Integrated Devices, School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu, 610054, P. R. China. xbniu@uestc.edu.cn jianwei_wang@uestc.edu.cn.
Defective tungsten oxide (WO3) enhances nitrogen reduction reactions (NRRs) by creating oxygen vacancies. Specific vacancy types on WO3-x surfaces facilitate N2 reduction and ammonia (NH3) desorption, offering a promising eco-friendly catalyst.
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Defective tungsten oxide (WO3) shows promise for nitrogen reduction reactions (NRRs).
- The specific roles of different oxygen vacancies in electrocatalytic NRR remain unclear.
- Understanding these roles is crucial for designing efficient catalysts.
Purpose of the Study:
- To investigate the atomic-scale mechanisms of oxygen vacancies in WO3-x for electrocatalytic NRR.
- To elucidate the influence of different vacancy types on nitrogen reduction and ammonia desorption.
- To propose strategies for optimizing WO3-based catalysts for NRR.
Main Methods:
- First-principles calculations were employed to study the two-dimensional WO3-x surface.
- Analysis focused on the atomic interactions and electronic structures at oxygen vacancy sites.
- Calculations assessed reaction pathways, activation potentials, and desorption energies.
Main Results:
- WO3 alone does not enhance NRR; oxygen vacancies are essential.
- Two distinct oxygen vacancies facilitate NRR via associative mechanisms at lower potentials.
- A dangling oxygen vacancy weakens the N≡N bond, enabling N2 reduction (limiting potential: -1.89 V).
- Ammonia desorption from a planar vacancy is kinetically hindered (1.47 eV), involving W-N orbital interactions.
Conclusions:
- The type and location of oxygen vacancies significantly impact NRR performance in WO3-x.
- Optimizing vacancy engineering is key to balancing nitrogen adsorption and ammonia desorption.
- This noble metal-free WO3-x system shows potential for eco-friendly electrochemical nitrogen reduction.
