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Predicting the Catalytic Activity of Surface Oxidation Reactions by Ionization Energies

CCS Chemistry 2020年第4期2卷 262-270页

作者： Shenjun Zha Zhi-Jian Zhao Sai Chen Sihang Liu Tao Liu felix studt Jinlong Gong Key Laboratory for Green Chemical Technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityCollaborative Innovation Center of Chemical Science and EngineeringTianjin 3000722Institute of Catalysis Research and TechnologyKarlsruhe Institute of Technology76344 Eggenstein-Leopoldshafen3Institute for Chemical Technology and Polymer ChemistryKarlsruhe Institute of Technology76131 Karlsruhe

Developing a descriptor to understand the reactivity of a catalyst is critical in achieving the rational design of heterogeneous ***,the descriptor should be simple,predictive,as well as applicable to diverse types of *** paper describes the development of a descriptor that could meet such ideal requirements based on its element-specific fundamental property,ionization *** results indicated that ionization energies could be utilized to describe successfully the adsorption energies of oxygen(O*)and hydroxyl(OH*)groups on various ***,we constructed a bond formation scheme to parse this phenomenon.

关键词： ionization energy scaling relationship reactivity descriptor charge transfer bond formation scheme

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High-performance oxygen reduction and evolution carbon catalysis： From mechanistic studies to device integration

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Nano Research 2017年第4期10卷 1163-1177页

作者： John W. F. To Jia Wei Desmond Ng Samira Siahrostami Ai Leen Koh Yangjin Lee Zhihua Chen Kara D. Fong Shucheng Chen Jiajun He Won-Gyu Bae Jennifer Wilcox Hu Young Jeong Kwanpyo Kim felix studt Jens K. Nфrskov Thomas F. Jaramillo Zhenan Bao Department of Chemical Engineering Stan ford University Stanford CA 94305 USA Institute of Chemical and Engineering Sciences Agency for Science Technology and Research Jurong Island 627833 Singapore Stanford Nano Shared Facilities Stanford University Stanford CA 94305 USA Department of Physics Ulsan National Institute of Science and Technology (UNIST) Ulsan 689-798 Republic of Korea Department of Chemical and Biological Engineering Colorado School of Mines Golden CO 80401 USA UNIST Central Research Facilities (UCRF) Ulsan National Institute of Science and Technology (UNIST) Ulsan 689-798 Republic of Korea SUNCAT Center for Interface Science and Catalysis SLAC National Accelerator Laboratory 2575 Sand Hill Road Menlo Park CA 94025 USA Institute of Catalysis Research and Technology Karlsruhe Institute of Technology Hermann-von-Helmholtz Platz 1 76344 Eggenstein-Leopoldshafen Germany Institute for Chemical Technology and Polymer Chemistry Karlsruhe Institute of Technology Engesserstr. 18 76131 Karlsruhe Germany

The development of high-performance and low-cost oxygen reduction and evolution catalysts that can be easily integrated into existing devices is crucial for the wide deployment of energy storage systems that utilize O2-H2O chemistries, such as regenerative fuel cells and metal-air batteries. Herein, we report an NHB-activated N-doped hierarchical carbon （NHC） catalyst synthesized via a scalable route, and demonstrate its device integration. The NHC catalyst exhibited good performance for both the oxygen reduction reaction （ORR） and the oxygen evolution reaction （OER）, as demonstrated by means of electrochemical studies and evaluation when integrated into the oxygen electrode of a regenerative fuel cell. The activities observed for both the ORR and the OER were comparable to those achieved by state-of-the-art Pt and Ir catalysts in alkaline environments. We have further identified the critical role of carbon defects as active sites for electrochemical activity through density functional theory calculations and high-resolution TEM visualization. This work highlights the potential of NHC to replace commercial precious metals in regenerative fuel cells and possibly metal-air batteries for cost-effective storage of intermittent renewable energy.

关键词： electrocatalysis porous carbon density functional theory

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Insights into scaling relations in zeolite catalysis: Effect of acid strength and framework on olefins methylation

Insights into scaling relations in zeolite catalysis: Effect...

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中国化学会第十二届全国量子化学会议

作者：王传明 Rasmus Y.Brogaard felix studt Jens K.Norskov 王仰东谢在库 Shanghai Research Institute of Petrochemical Technology SINOPEC SUNCAT Center for Interface Science and Catalysis SLAC National Accelerator LaboratoryStanford University

Linear scaling relations of free energies have proved to be one of powerful concepts in metal and oxide *** we attempt to extend it to zeolite catalysis by taking olefins methylation in MTH（methanol-to-hydrocarbons）or MTO（methanol-to-olefins）conversion as an *** periodic DFT calculations were performed using GPAW *** BEEF-vd W functional was used to take van der Waals interaction into *** acid strength of CHA/Al PO-34,AEI/Al PO-18,AFI/Al PO-5 were changed by isomorphic substitution in the *** ammonia adsorption enthalpy（ΔHads（NH3））was identified as a good reactivity descriptor for acid *** scaling relations were observed for transition state energies in both concerted and stepwise routes as a function ofΔHads（NH3）.The slope of the established linear scaling relations is almost unchanged for the methylation of different olefins（ethene,propene,and butene）in the same ***,the slope changes with the framework *** constructing a general formula,we established the scaling relations of transition state energies with acid strength and olefin length in different *** employing microkinetic model of propene methylation in CHA/Al PO-34,we proposed that Mg-Al PO-34 is the most active catalyst for olefin methylation,consistent with the experimental *** work opens an exciting new avenue for understanding and rationally designing zeolite catalysts guided by descriptors-based first principles calculations.

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