基本信息
刘星辰  男  硕导  中国科学院山西煤炭化学研究所
电子邮件: liuxingchen@sxicc.ac.cn
通信地址: 山西省太原市桃园南路27号,能源楼9434
邮政编码:

简介

    长期从事碳基资源转化领域的基础理论计算工作,侧重于用新型计算方法研究原位条件下的多相催化反应过程,探索其中的未知物理、化学现象;研究涉及各种多相催化及相关过程的计算方法开发、从头算以及经典分子动力学模拟,以及分子、固体材料等的电子结构计算和分析等。目前在J Am. Chem. Soc., ACS Catal., J Chem. Theory Comput. 等国际知名学术期刊上发表论文40余篇,其中一作/通讯论文20余篇,主持国家、省、国际合作等项目4项。2019年入选中国科学院青年创新促进会。

招生信息

   
招生专业
070304-物理化学
081705-工业催化
081705-工业催化
招生方向
计算化学
合成气催化转化
合成气催化转化

教育背景

2009-09--2015-03   加拿大-卡尔加里大学   博士
2006-09--2009-06   吉林大学   硕士
2002-09--2006-06   吉林大学   本科

工作经历

   
工作简历
2019-01~现在, 中国科学院山西煤炭化学研究所, 副研究员
2015-03~2019-01,中国科学院山西煤炭化学研究所, 助理研究员

出版信息

   
发表论文
(1) Theoretical Perspectives on the Modulation of Carbon on Transition-Metal Catalysts for Conversion of Carbon-Containing Resources, ACS Catalysis, 2021, 第 1 作者
(2) Carbon Deposition and Permeation on Nickel Surfaces in Operando Conditions: A Theoretical Study, J. Phys. Chem. C, 2021, 通讯作者
(3) Why phenol is selectively hydrogenated to cyclohexanol on Ru (0001): An experimental and theoretical study, Appl. Surf. Sci., 2021, 通讯作者
(4) Oxygen Adsorption-Induced Morphological Evolution of Hägg Iron Carbide at High Oxygen Chemical Potentials, J. Phys. Chem. C, 2021, 通讯作者
(5) Structure and flow properties of coal ash slag using ring statistics and molecular dynamics simulation: Role of CaO/Na2O in SiO2–Al2O3–CaO–Na2O, Chem. Eng. Sci., 2021, 通讯作者
(6) Carbon nanoparticle coated by silicon dioxide supported platinum nanoparticles towards oxygen reduction reaction, Materials Research Bulletin, 2021, 其他(合作组作者)
(7) Temperature-Dependent Surface Free Energy and the Wulff Shape of Iron and Iron Carbide Nanoparticles: A Molecular Dynamics Study, Applied Surface Science, 2020, 通讯作者
(8) The driving effect of substituent size changes on reaction: a novel reaction for direct production of triacetylglycerol from oils and fats, Green Chem, 2020, 第 4 作者
(9) In situ tuning of electronic structure of catalysts using controllable hydrogen spillover for enhanced selectivity, Nat. Commun., 2020, 第 10 作者
(10) Theoretical Insights into the Structure and Activity of Cobalt Modulated by Surface and Subsurface Carbon in Operando Conditions, J. Phys. Chem. C, 2020, 通讯作者
(11) Theoretical exploration of intrinsic facet-dependent CH4 and C2 formation on Fe5C2 particle, Appl. Catal. B Environ., 2020, 第 2 作者
(12) Predicting Crystal Morphology Using a Geometric Descriptor: A Comparative Study of Elemental Crystals with High-Throughput DFT Calculations, J. Phys. Chem. C, 2020, 通讯作者
(13) Polymers of Intrinsic Microporosity Having Bulky Substitutes and Cross-Linking for Gas Separation Membranes, ACS Appl. Polym. Mater., 2020, 第 4 作者
(14) Temperature-dependent surface free energy and the Wulff shape of iron and iron carbide nanoparticles: A molecular dynamics study, Appl. Surf. Sci., 2020, 通讯作者
(15) One-pot selective synthesis of azoxy compounds and imines via the photoredox reaction of nitroaromatic compounds and amines in water, Scientific Reports, 2019, 第 2 作者
(16) Resolving a Decade-Long Question of Oxygen Defects in Raman Spectra of Ceria-Based Catalysts at Atomic Level, The Journal of Physical Chemistry C, 2019, 第 3 作者
(17) Pinpointing the Active Site and Reaction Mechanism of CO Oxidation on NiO, Physical Chemistry Chemical Physics, 2019, 第 3 作者
(18) Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach, Journal of Chemical Theory and Computation, 2019, 通讯作者
(19) Morphology and Reactivity Evolution of HCP and FCC Ru Nanoparticles under CO Atmosphere, ACS Catalysis, 2019, 通讯作者
(20) Exploration of Properties from Both the Bulk and Surface of Iron Silicides: A Unified Theoretical Study, The Journal of Physical Chemistry C, 2019, 通讯作者
(21) Carbon Permeation: The Prerequisite Elementary Step in Iron-Catalyzed Fischer -Tropsch Synthesis, Catalysis Letters, 2019, 第 2 作者
(22) Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics, ACS Catalysis, 2018, 第 1 作者
(23) Insight into the Nanoparticle Growth in Supported Ni Catalysts during the Early Stage of CO Hydrogenation Reaction: The Important Role of Adsorbed CO Molecules, ACS Catalysis, 2018, 通讯作者
(24) Tailoring the Electronic Structure and Chemical Activity of Iron via Confining into Two Dimensional Materials., The Journal of Physical Chemistry C, 2018, 通讯作者
(25) Pressure-Induced Phase Engineering of Gold Nanostructures, Journal of the American Chemical Society, 2018, 第 3 作者
(26) Extraordinary improvement of ablation resistance of carbon/phenolic composites reinforced with low loading of graphene oxide, Composites Science and Technology, 2018, 第 5 作者
(27) Insight into Structure and Energy of Mo27SxOy clusters, RSC Advances, 2017, 第 1 作者
(28) Mechanism of the self-condensation of GlcNH2: insights from in situ NMR spectroscopy and DFT study, Applied Catalysis B: Environmental, 2017, 第 2 作者
(29) Product Distribution Control for Glucosamine Condensati- on: NMR Investigation Substantiated by Density -Functional Calculations, Industrial & Engineering Chemistry Research, 2017, 通讯作者
(30) The role of water on the selective decarbonylation of 5-hydroxymethylfurfural over Pd/Al 2 O 3 catalyst: Experimental and DFT studies, Applied Catalysis B: Environmental, 2017, 第 5 作者
(31) Application of Topological Analysis of the Electron Localization Function to the Complexes of Molybdenum Carbide Nanoparticles with Unsaturated Hydrocarbons., Canadian Journal of Chemistry, 2016, 第 1 作者
(32) How far away are iron carbide clusters from the bulk?, Physical Chemistry Chemical Physics, 2016, 第 2 作者
(33) Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide, Theoretical Chemistry Accounts, 2016, 第 1 作者
(34) Molybdenum Carbide Nanocatalysts at Work in the in Situ Environment: A Density Functional Tight-Binding and Quantum Mechanical/Molecular Mechanical Study, Journal of the American Chemical Society, 2015, 第 1 作者
(35) The Internal and External Factor on Coal Ash Slag Viscosity at High Tempeatures, Part 2: Effect of Residual Carbon on Slag Viscosity, Fuel, 2015, 第 5 作者
(36) Adsorption of Hexacyclic C6H6, C6H8, C6H10, and C6H12 on a Mo-Terminated α-Mo2C (0001) Surface., The Journal of Physical Chemistry C, 2013, 第 1 作者
(37) Density Functional Study of Benzene Adsorption on the α-Mo2C(0001) Surface, Structural Chemistry, 2012, 第 2 作者
发表著作
(1) Multiscale Modelling of in-Situ Oil Sands Upgrading with Molybdenum Carbide nanoparticles, Springer International Publishing, 2015-10, 第 1 作者
(2) Innovative Applications of Mo(W)-Based Catalysts in the Petroleum and Chemical Industry: Emerging Research and Opportunities, IGI Global, 2017-02, 第 2 作者

科研活动

   
科研项目
( 1 ) 费托合成多相催化中熵和非简谐效应的理论研究, 主持, 国家级, 2017-01--2019-12
( 2 ) 费托催化中的非简谐效应研究, 主持, 省级, 2016-07--2018-12
( 3 ) 面向理性理性设计的C1化合物转化非均相 催化剂:熵/动态效应, 主持, 院级, 2018-01--2021-02
( 4 ) 原位条件下铁基费托催化剂表面活性层组成、 结构的理论预测与表面反应的动态模拟, 主持, 国家级, 2020-01--2023-12
( 5 ) 中国科学院青年创新促进会项目, 主持, 研究所(学校), 2020-01--2023-12
( 6 ) 煤转化过程中C1小分子催化转化过程的动态理论研究, 主持, 市地级, 2021-01--2022-12
( 7 ) 数据驱动的化学、材料与生物机器科学家, 参与, 部委级, 2021-01--2025-12

指导学生

现指导学生

郜梦婷  博士研究生  070304-物理化学  

罗丹  博士研究生  070304-物理化学