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Achieving efficient N_(2)electrochemical reduction by stabilizing the N2H*intermediate with the frustrated Lewis pairs

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Journal of Energy Chemistry 2022年第3期31卷 628-634,I0017页

作者： Zhe Chen Jingxiang Zhao Yan Jiao Tao Wang Lichang Yin Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016LiaoningChina Center of Artificial Photosynthesis for Solar Fuels School of ScienceWestlake UniversityHangzhou 310024ZhejiangChina College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025HeilongjiangChina Centre for Materials in Energy and Catalysis(CMEC) School of Chemical Engineering and Advanced MaterialsThe University of AdelaideAdelaideSA5005Australia Department of Physics and Electronic Information Huaibei Normal UniversityHuaibei 235000AnhuiChina

Electrocatalytic nitrogen reduction reaction(eNRR)with sustainable energy under ambient conditions represents an attractive approach to producing ammonia,but the design of the-state-of-the-art electrocatalyst with high efficiency and selectivity still faces formidable *** contrast to traditional eNRR catalyst design strategies focusing on N≡N triple bond activation,we herein theoretically proposed an alternative strategy to improve eNRR performance via stabilizing the N_(2)H^(*)intermediate using catalysts with the frustrated Lewis pairs(FLPs),i.e.,transition metal(TM)atoms and boron(B)atom co-doped 2D black phosphorus(TM-B@BP).Our density functional theory(DFT)results reveal that the TM atom donates electrons to the adsorbed N_(2)molecule,while B atom provides empty orbital to stabilize the adsorption of N_(2)H^(*)*** framework successfully identifies five promising candidates(i.e.,Ti-B@BP,V-B@BP,Cr-B@BP,Mn-B@BP and Fe-B@BP)with low theoretical limiting potentials(−0.60,−0.41,−0.45,−0.43 and−0.50 V,respectively)and high selectivity for *** believe that the intermediate stabilization strategy introduced in current work offers a new opportunity to achieve accelerated and cost-effective ammonia synthesis with electrocatalysis.

关键词： Nitrogen reduction Electrocatalysis intermediate stabilization strategy Density functional theory

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