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Machine-learning-aided Au-based single-atom alloy catalysts discovery for electrochemical NO reduction reaction to NH_(3)

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Rare Metals 2024年第11期43卷 5813-5822页

作者： Hui-Long Jin Qian-Nan Li Yun-Yan Tian Shuo-Ao Wang Xing Chen Jie-Yu Liu Chang-Hong Wang Hebei Provincial Key Laboratory of Information Fusion and Intelligent Control College of EngineeringHebei Normal UniversityShijiazhuang 050024China Institute of Molecular Plus School of ScienceTianjin UniversityTianjin300072China

Direct electrochemical conversion of NO to NH_(3)has attracted widespread interest as a green and sustainable strategy for both ammonia synthesis and nitric oxide ***,designing efficient catalysts remains challenging due to the complex reaction mechanism and competing side ***-atom alloy(SAA)catalysts,which increase the atomic efficiency and the chance to tailor the electronic properties of the active center,have become a frontier in this ***,we performed a systematic screening of transition metal-doped Au SAAs(denoted as TM/Au,TM=Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn,Ru,Rh,Pd,Ag and Pt)to find potential catalysts for electrochemical NO reduction reaction(NORR)to NH_(3).By employing a four-step screening strategy based on density functional theory(DFT)calculations,Zn/Au SAA has been identified as a promising NORR catalyst due to its superior structural stability,reaction activity and NH_(3)*** electron-involved steps on Zn/Au are thermodynamically spontaneous,which results in a positive limiting potential(U_(L))of 0.15 *** preferred NO affinity compared to H adatom demonstrates that Zn/Au can effectively suppress the hydrogen evolution ***-learning(ML)investigations were adopted to address the uncertainty between the physicochemical properties of SAAs and the NORR *** applied an extreme gradient boosting regression(XGBR)algorithm to predict the limiting potentials in terms of the intrinsic features of the reaction *** coefficient of determination(R^(2))is 0.97 for the training set and 0.96 for the test *** electronic structure an alysis combined with a compressed-sensing data-an alytics approach further quantitatively verifies the coeffect of d-band center,charge transfer and the radius of doped TM atoms,i.e.,features with the highest level of importance determined by the XGBR *** work provides a theoretical understanding of the complex NORR to NH_(3)mechanisms and sheds light on the ra

关键词： NO reduction reaction Ammonia synthesis single-atom alloy catalysts Machine learning

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Rational design of copper-based single-atom alloy catalysts for electrochemical CO_(2)reduction

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Nano Research 2022年第8期15卷 7116-7123页

作者： Jian-Chao Jiang Jun-Chi Chen Meng-die Zhao Qi Yu Yang-Gang Wang Jun Li School of Materials Science and Engineering and Shaanxi Laboratory of CatalysisShaanxi University of TechnologyHanzhong 723001China Department of Chemistry and Guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China Department of Chemistry and Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Tsinghua UniversityBeijing 100084China

Electrochemical CO_(2)-reduction reaction(CO_(2)RR)is a promising way to alleviate energy crisis and excessive carbon *** Cu-based electrocatalysts have been considered for CO_(2)RR to generate hydrocarbons and ***,the application of Cu electrocatalysts has been restricted by a high onset potential for CO_(2)RR and low *** this study,we have designed a series of Cu-based single-atom alloy catalysts(SAAs),denoted as TM1/Cu(111),by doping isolated 3dtransition metal(TM)atom onto the Cu(111)*** theoretically evaluated their stability and investigated the activity and selectivity toward CO_(2)*** to the pure Cu catalyst,the majority TM1/Cu(111)catalysts are more favorable for hydrogenating CO_(2)and can efficiently avoid the hydrogen-evolution reaction due to the strong binding of carbonaceous *** on the density functional theory calculations,instead of the HCOOH or CO products,the initial hydrogenation of CO_(2)on SAAs would form the*CO intermediate,which could be further hydrogenated to produce *** addition,we have identified the bond angle of adsorbed*CO_(2)can describe the CO_(2)activation ability of TM1/Cu(111)and the binding energy of*OH can describe the CO_(2)RR activity of TM1/Cu(111).We speculated that the V/Cu(111)can show the best activity and selectivity for CO_(2)RR among all the 3d-TM-doped TM1/Cu(111).This work could provide a rational guide to the design of new type of single-atom catalysts for efficient CO_(2)RR.

关键词： CO_(2)electrochemical reduction Cu single-atom alloy catalysts density functional theory

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