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Updated: Jul 9, 2025
Synthesis of Platinum-nickel Nanowires and Optimization for Oxygen Reduction Performance
Published on: April 27, 2018
Advancing nitrate reduction to ammonia: insights into mechanism, activity control, and catalyst design over Pt
Ayyaz Mahmood1,2,3,4, Fouzia Perveen5, Tehmina Akram6
1School of Life Science and Technology, University of Electronic Science and Technology Chengdu 610054 China chenhf@uestc.edu.cn.
Abstract:
The reduction of nitrogen oxides (NO) to NH3, or N2 represents a crucial step in mitigating atmospheric NO3 and NO2 emissions, a significant contributor to air pollution. Among these reduction products, ammonia (NH3) holds particular significance due to its utility in nitrogen-based fertilizers and its versatile applications in various industrial processes. Platinum-based catalysts have exhibited promise in enhancing the rate and selectivity of these reduction reactions. In this study, we employ density functional theory (DFT) calculations to explore the catalytic potential of Pt nanoparticle (PtNP)-supported ZrO2 for the conversion of NO3 to NH3. The most favorable pathway for the NO3 reduction to NH3 follows a sequence, that is, NO3 → NO2 → NO → ONH → ONH2/HNOH → NH2/NH → NH2 → NH3, culminating in the production of valuable ammonia. The introduction of low-state Fe and Co dopants into the ZrO2 support reduces energy barriers for the most challenging rate-determining hydrogenation step in NO reduction to NH3, demonstrating significant improvements in catalytic activity. The incorporation of dopants into the ZrO2 support results in a depletion of electron density within the Pt cocatalyst resulting in enhanced hydrogen transfer efficiency during the hydrogenation process. This study aims to provide insights into the catalytic activity of platinum-based ZrO2 catalysts and will help design new high-performance catalysts for the reduction of atmospheric pollutants and for energy applications.
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