Two-dimensional transition metal phthalocyanine sheet as a promising electrocatalyst for nitric oxide reduction: a first
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RESEARCH ARTICLE
Two-dimensional transition metal phthalocyanine sheet as a promising electrocatalyst for nitric oxide reduction: a first principle study Shiqiang Liu 1 & Yawei Liu 1 & Zhiwen Cheng 1 & Xiaoping Gao 1 & Yujia Tan 1 & Zhemin Shen 1,2,3 & Tao Yuan 1 Received: 7 July 2020 / Accepted: 28 September 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Electrochemical reduction is a promising technology to treat polluted water contaminated by nitrate and nitrite ions under mild conditions. NO is an important intermediate species and determines selectivity toward different product and rate of whole reaction. However, the most studied NOER electrocatalysts are noble pure metal, which face problems of low utilization and high cost. Herein, by means of density functional theory computations, catalytic performance of 2D TM-Pc sheets (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Nb, Mo, Ru) as NOER catalysts were systematically evaluated. Among all the studied 2D TM-Pc sheets, our results revealed 2D Co-Pc sheet was identified as the best NOER catalyst, for a proper NO absorption energy and its relatively low limiting potential. The final reduction product of NOER is either NH3 at low coverages with energy input of 0.58 eV or N2O at high coverages with no energy barrier. Moreover, 2D Co-Pc sheet can efficiently suppress the competing HER. This study could not only provide a new approach for electrochemical denitrification to resolve environmental pollution but also be useful for valuable ammonia production. Keywords NO electroreduction reaction . Polluted water treatment . SACs . Ammonia . 2D TM-pc sheet . First principle
Introduction Nitrogen is one of the most abundant and important elements in the human body, which can be converted to a wide range of inorganic compounds, including nitrate (NO 3 − ), nitrite (NO2−), nitric oxide (NO), nitrous oxide (N2O), ammonia (NH3), and so on (Canfield et al. 2010a; Galloway et al. Responsible editor: Weiming Zhang Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11356-020-11058-7) contains supplementary material, which is available to authorized users. * Tao Yuan [email protected] 1
School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China
2
Shanghai Engineering Research Center of Solid Waste Treatment and Resource Recovery, Shanghai 200240, People’s Republic of China
3
Shanghai Institute of Pollution Control and Ecological Security, Shanghai 200092, People’s Republic of China
2008). Through the biological action of nitrifying bacteria and denitrifying bacteria, NH3 is converted to NO2− and NO3−, and then it goes back to N2, completing the cycle of nitrogen in nature (Anonymous 2011; Miller et al. 2006). Although NO2− and NO3− are naturally present at low concentrations, artificial sources lead to elevated NO2− and NO3− levels, such as overfertilization in agriculture and large-scale animal husbandry (Seiler 2005). Because of low
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