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About Overview Organization & Management Strategy Open Positions Movie Library Access Research Structure Researchers & Laboratories Research Areas Three Advanced Target Projects Collaboration Achievements Press Releases Media & Award AIMResearch Publications Topics News Seminars & Symposium International Satellites International Partner Institutions Inter-Faculty Exchange Agreements Researcher Exchange Programs Support Support Systems For International Researchers (IAC) For Visitors Researchers for Visitors for Researchers for Enterprise Access AIMR Fund Japanese Press Releases Researchers Reveal the Origins of Zirconium Nitride’s Superior Performance 09/21/2023 A group of researchers have unraveled the mysteries behind a recently identified material—zirconium nitride (ZrN) —that helps power clean energy reactions. Their proposed framework will help future designs for transition metal nitrides, paving a path for generating cleaner energy. The study was published in the journal Chemical Science on July 26, 2023, where it featured as the front cover article. Anion exchange membrane fuel cells (AEMFC) are devices that use hydrogen and oxygen to make clean electricity through chemical reactions, specifically the hydrogen oxidation reaction and the oxygen reduction reaction (ORR). AEMFCs, with their ability to operate in alkaline conditions, provide a suitable environment for earth-based catalysts, offering a cheaper alternative to other efficient catalyst materials, such as platinum. Recent studies have shown that ZrN exhibits efficient performances—even outperforming platinum—when used for the ORR in alkaline media. ZrN, whilst not an earth-abundant material, is still more cost-effective than alternatives. But what lay behind its impressive performance has remained a mystery to scientists. “To implement our new theoretical framework for ZrN, we decided to employ surface state analysis, electric field effect simulations, and pH-dependent microkinetic modelling,” explains Hao Li, associate professor at Tohoku University's Advanced Institute for Materials Research (WPI-AIMR) and corresponding author of the paper. Surface Pourbaix diagram analysis identifies the hydroxyl-covered ZrN surface under ORR conditions. ©Hao Li et al. Surface analysis revealed that ZrN has a very thin layer of HO when it is undergoing ORR. This thin layer helps molecules stick to it in a way that is beneficial for the ORR. Moreover, the electric field effect simulations demonstrate that atomic oxygen sticking to this thin-covered surface undergo minimal changes, thereby sticking moderately. After performing computer simulations, the researchers found that ZrN reaches the sweet spot of ORR in alkaline conditions. Electric field effects and pH-dependent microkinetic modelling show that the identified hydroxyl-covered ZrN surface is promising for ORR under alkaline conditions, in good agreement with experimental observations. ©Hao Li et al. “Our tested theory works well not just for ZrN but also for other materials like Fe3N, TiN, and HfN, which are similar to ZrN, meaning our idea explains how these materials can be utilized for clean energy too,” adds Hao. “Our framework will help rationalize and design transition metal nitrides for alkaline ORR.” In the future, Hao and his team plan to extend this framework to study other industrially significant reactions, such as the oxygen evolution reaction. Publication Details Title: Origin of the superior oxygen reduction activity of zirconium nitride in alkaline media Authors: Heng Liu, Di Zhang, Stuart M. Holmes, Carmine D'Agostino*, and Hao Li* Journal: Chemical Science DOI: 10.1039/D3SC01827J Contact Hao LiAdvanced Institute for Materials Research (WPI-AIMR), Tohoku University E-mail: li.hao.b8&＃64;tohoku.ac.jp Webstie: Hao Li Laboratory Tweet Achievements Press Releases 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 Media & Award 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 AIMResearch About AIMResearch Research Highlights 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 In the Spotlight 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 Email Alert Sign up Publications Headlines 05/22/2024 Machine Learning Accelerates Discovery o... 05/16/2024 New Data-Driven Model Rapidly Predicts D... 05/15/2024 Researchers Unlock Vital Insights into M... Home Achievements Press Releases 2023 Researchers Reveal the Origins of Zirconium Nitride’s Superior Performance TOHOKU UNIVERSITY World Premier International Research Center Initiative For AIMR Members Link Site map Copyright © 2020 Tohoku University. All Rights Reserved.