070304-物理化学

催化计算模拟

2013-09--2017-08   荷兰埃因霍芬理工大学   博士
2010-09--2013-06   兰州大学   硕士
2006-09--2010-06   兰州大学   本科

   

2020-11~现在, 中国科学院福建物质结构研究所, 副研究员
2018-09~2020-10,日本北海道大学, 博士后
2017-09~2018-08,荷兰代尔夫特理工大学, 博士后

   

（1） Mechanism of Standard NH3-SCR over Cu-CHA via NO+ and HONO Intermediates, JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 通讯作者
（2） Lean NOx Capture and Reduction by NH3 via NO+ Intermediates over H-CHA at Room Temperature, JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 通讯作者
（3） In Situ/Operando IR and Theoretical Studies on the Mechanism of NH3-SCR of NO/NO2 over H-CHA Zeolites, JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 通讯作者
（4） Mechanism of NH3-Selective Catalytic Reduction (SCR) of NO/NO2 (Fast SCR) over Cu-CHA Zeolites Studied by In Situ/Operando Infrared Spectroscopy and Density Functional Theory, JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 通讯作者
（5） Selective catalytic reduction of NO over Cu-AFX zeolites: mechanistic insights from in situ/operando spectroscopic and DFT studies, CATALYSIS SCIENCE & TECHNOLOGY, 2021, 通讯作者
（6） In Situ Spectroscopic Studies on the Redox Cycle of NH3-SCR over Cu-CHA Zeolites, CHEMCATCHEM, 2020, 通讯作者
（7） Mechanistic insights into the oxidation of copper(i) species during NH3-SCR over Cu-CHA zeolites: a DFT study, CATALYSIS SCIENCE & TECHNOLOGY, 2020, 通讯作者
（8） Formation and Reactions of NH4NO3 during Transient and Steady-State NH3-SCR of NOx, over H-AFX Zeolites: Spectroscopic and Theoretical Studies, ACS CATALYSIS, 2020, 通讯作者
（9） Frontier Molecular Orbital Based Analysis of Solid-Adsorbate Interactions over Group 13 Metal Oxide Surfaces, JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 第 1 作者
（10） "On Water" Direct Organocatalytic Cyanoarylmethylation of Isatins for the Diastereoselective Synthesis of 3-Hydroxy-3-cyanomethyl Oxindoles, JOURNAL OF ORGANIC CHEMISTRY, 2019, 通讯作者
（11） Property-Activity Relations for Methane Activation by Dual-Metal Cu-Oxo Trimers in ZSM-5 Zeolite, SMALL METHODS, 2018, 第 1 作者
（12） Origin of enhanced Bronsted acidity of NiF-modified synthetic mica-montmorillonite clay, CATALYSIS SCIENCE & TECHNOLOGY, 2018, 第 1 作者
（13） Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst, JOURNAL OF CATALYSIS, 2018, 第 1 作者
（14） Hydride Transfer versus Deprotonation Kinetics inthe Isobutane–Propene Alkylation Reaction: A ComputationalStudy, ACS CATALYSIS, 2017, 第 1 作者
（15） Scaling Relations for Acidity and Reactivity of Zeolites, JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 第 1 作者
（16） Relationship between acidity and catalytic reactivity of faujasite zeolite: A periodic DFT study, JOURNAL OF CATALYSIS, 2016, 第 1 作者
（17） Nature and Catalytic Role of Extraframework Aluminum in Faujasite Zeolite: A Theoretical Perspective, ACS CATALYSIS, 2015, 第 1 作者

   

（ 1 ） 理论计算研究NH3-SCR分子筛催化剂中Brønsted酸性位的作用, 负责人, 国家任务, 2022-01--2024-12

（1）分子筛催化剂酸性和反应性的理论研究    中国化学会第 32 届学术年会    2021-04-23