基本信息
肖建平男博导中国科学院大连化学物理研究所
电子邮件： xiao@dicp.ac.cn
通信地址： 大连市沙河口区中山路457号
邮政编码： 116023
部门/实验室：研究生部
研究领域
1、通过第一性原理密度泛函理论的计算，找到多相催化/光电催化过程中，每个基元反应之间的关联，最后通过反应相图构建与分析，得到反应活性和选择性与不同的reactivity区域的关系。
2、通过机器学习算法的开发实现对stability-activity-selectivity三者之间的关系的构建，进而实现纳米催化剂的理性设计。涉及到的反应包括合成气转化，二氧化碳还原，和MTO等等。


招生信息
招生专业070304-物理化学

招生方向理论催化


教育背景2009-10--2013-08德国布莱梅大学博士
2007-09--2009-06重庆大学硕士
2003-09--2007-06重庆大学学士


工作经历2019-01~现在,中国科学院大连化学物理研究所,研究员
2017-11~2018-12,西湖大学,研究员
2015-11~2017-10,美国斯坦福大学,博士后
2013-10~2015-10,中国科学院大连化学物理研究所,博士后

专利与奖励
2019：张大煜青年




出版信息
发表论文（1）A Combination of Theory and Experiment Achieving Rational Design of Electrocatalysts for Hydrogen Evolution on Hierarchically Mesoporous CoS2 Microsphere,J. Phys. Chem. C,2019,通讯作者
（2）Highly Active Metallic Nickel Sites Confined in N-doped Carbon Nanotubes Toward Significantly Enhanced Activity of CO2 Electroreduction,Carbon,2019,通讯作者
（3）Exceptional Stability and Chemical Mechanism over Spinel ZnCr2O4 Catalyst for HCl Oxidation to Cl2,Molecular Catalysis,2019,通讯作者
（4）Towards Unifying the Concepts of Catalysis in Confined Space,Comp. Mater. Sci,2019,通讯作者
（5）Towards Computational Design of Catalysts for CO2 Selective Reduction via Reaction Phase Diagram Analysis,Adv. Theory Simul,2019,通讯作者
（6）N-doped Graphene Confined Pt Nanoparticles for Efficient Semi-hydrogenation of Phenylacetylene,Carbon,2019,通讯作者
（7）Towards Fundamentals of Confined Electrocatalysis in Nanoscale Reactors,J. Phys. Chem. Lett,2019,通讯作者
（8）pH Effects on the Electrochemical Reduction of CO(2) Towards C2 Products on Stepped Copper,Nat. Commun,2019,第3作者
（9）Room-Temperature Electrochemical Water-Gas Shift Reaction for High Purity Hydrogen Production,Nat. Commun,2019,第9作者
（10）Room-Temperature Conversion of Ethane and Mechanism Understanding over Single Iron Atoms Confined in Graphene,J. Energy. Chem,2019,第7作者
（11）Carbon doped Hexagonal BN as a Highly Efficient Metal-free Base Catalyst for Knoevenagel Condensation Reaction,Appl. Catal. B Environ,2018,通讯作者
（12）Carbon Dioxide Electroreduction over Imidazolate Ligands Coordinated with Zn (II) Center in ZIFs,Nano Energy,2018,第3作者
（13）Highly Efficient Catalytic Scavenging of Oxygen Free Radicals with Graphene-encapsulated Metal Nanoshields,Nano Research,2018,第3作者
（14）Reaction Mechanisms of Well-defined Metal-N4 Sites in Electrocatalytic CO2 Reduction,Angew. Chem. Int. Ed.,2018,第1作者
（15）Integration of Theory and Experiment on Mesoporous Nickel Sulfide Microsphere for Hydrogen Evolution Reaction,ACS Sustain. Chem. Eng,2018,第3作者
（16）Unsaturated Edge-anchored Ni Single Atoms on Porous Microwave Exfoliated Graphene Oxide for Electrochemical CO2 reduction,Appl. Catal. B Environ,2018,第7作者
（17）One-Step Synthesis of NiMn Layered Double Hydroxide Nanosheets Efficient for Water Oxidation,Small Methods,2018,第7作者
（18）Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys,ACS catalysis,2018,第5作者
（19）Coordinatively Unsaturated Nickel-Nitrogen Sites Towards Selective and High-rate CO2 Electroreduction,Energy & Environ. Sci,2018,第7作者
（20）The Predominance of Hydrogen Evolution on Transition Metal Sulfides and Phosphides under CO2 Reduction Conditions: An experimental and Theoretical Study,ACS Energy Lett,2018,第4作者
（21）Robust and Conductive Two-Dimensional Metal?Organic Frameworks with Exceptionally High Volumetric and Areal Capacitance,Nature Energy,2018,其他（合作组作者）
（22）Room-Temperature Methane Conversion by Graphene-Confined Single Iron Atoms,Chem,2018,其他（合作组作者）
（23）The Structure and Electronic Properties of Interface-Confined Oxide Nanostructures,ACS Nano,2017,第8作者
（24）Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal - 7 - New Active Motifs for CO2 reduction,ACS catalysis,2017,第3作者
（25）Highly Doped and Exposed Cu(I)-N Active Sites within Graphene Towards Efficient Oxygen Reduction for Zinc-air Battery,Energy Environ. Sci,2017,第6作者
（26）Enhanced Oxidation Resistance of Active Nanostructures via Dynamic Size Effect,Nature Commun,2017,第4作者
（27）Confined Catalysis under Two-dimensional Materials,Proc. Natl. Acad. Sci. U.S.A,2017,第2作者
（28）Size-dependence of Carbon Nanotube Confinement in Catalysis,Chem. Sci,2017,第1作者
（29）Understanding Trends in Electrochemical Carbon Dioxide Reduction Rates,Nat. Commun,2017,第1作者
（30）The Structure and Electronic Properties of Interface-Confined Oxide Nanostructures,ACS Nano,2017,第8作者
（31）Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal - 7 - New Active Motifs for CO2 reduction,ACS catalysis,2017,第3作者
（32）Highly Doped and Exposed Cu(I)-N Active Sites within Graphene Towards Efficient Oxygen Reduction for Zinc-air Battery,Energy Environ. Sci,2017,第6作者


科研活动
科研项目（ 1 ） 催化动力学模拟方法开发和碳-碳成键的理论研究, 主持,国家级,2019-01--2021-12
（ 2 ） 铜电极表面次表层残留氧元素对二氧化碳电还原影响的理论研究, 主持,国家级,2019-01--2019-12