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Feng-Yang Bai Research Home

Intro block Research Interests: Theoretical Environmental Chemistry, Theoretical Computational Chemistry First-principles Catalysis Surface Interface, Environmental Catalytic Chemistry

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Introduction to the laboratory

Born in October 1990, PhD in Physical Chemistry ("First-class universities and disciplines of the world "), Northeast Normal University, lecturer, member of the Chinese Chemical Society. Mainly engaged in environmental pollution chemistry and physical organic chemistry research, especially in the formation and transformation mechanism and dynamics of pollutants in the environment to carry out a series of valuable research work. Served as the reviewer of SCI academic journals such as Physical Chemistry Chemical Physics, Atmospheric Environment, Journal of Physical Chemistry A, Scientific Reports, RSC Advances, Journal of Molecular Graphics and Modelling, International Journal of Quantum Chemistry, etc. In the past five years, 29 SCI papers have been published. Among them, 16 papers have been published in high-level SCI journals such as Journal of Hazardous Materials, Science of the Total Environment, Atmospheric Environment, Chemosphere, Physical Chemistry Chemical Physics, Journal of Physical Chemistry, Chemphyschem, etc. as the first/corresponding author. The journals Chemical Society Reviews, Angewandte Chemie International Edition and other articles are positively cited, and the research level is highly recognized by domestic and foreign counterparts.

祝贺柳香环同学获得研究生国家奖学金和辽宁省优秀毕业生研究生荣誉称号!

柳香环,女,1997年8月出生,汉族,辽宁省建平县人。2021年6月毕业于沈阳师范大学化学化工学院化学专业,获理学学士学位。2021年9月考入沈阳师范大学化学化工学院,攻读化学专业硕士学位研究生。至今以第一作者身份在Journal of Environmental SciencesChemphyschem、New Journal of Chemistry等国际SCI期刊发表科研论文5篇。

祝贺课题组倪爽老师获批国家自然科学基金青年项目,获批科研经费30万元!

课题组在大气环境领域期刊Atmospheric Environment上发表关于有机硝酸酯新来源的研究论文

      近日,大气环境领域期刊Atmospheric Environment上刊发了我组了题为“Metal-Free Catalysis on the Reactions of Nitric Acid with Aliphatic Aldehydes: A New Potential Source of Organic Nitrates”的研究论文。文中采用量子化学结合统计动力学理论方法提出有机胺催化的硝酸和甲醛的暗反应生成羟甲基硝酸酯这一途径要优于传统的过氧自由基和一氧化氮的反应,并在能垒高度、速率常数和产物生成比等方面进行了系列对比分析,为探究和丰富有机硝酸酯未知来源进而解释大气有机硝酸酯的高浓度现象提供了理论基础和数据支撑。

    本文采用密度泛函理论结合统计动力学方法探究了HNO3和C1-C5醛类化合物反应的机理和动力学性质,分析了系列非金属物种对于有机硝酸酯形成的催化作用,结果表明,在一系列无金属物种的协助下HNO3和醛类化合物的化学反应可能是陆地上RONO2形成的新途径,主要结论如下:(1) 有机胺可以大大促进有机硝酸酯的形成,且有机胺催化的HNO3和HCHO的暗反应要比传统的RO2自由基和NO的光化学反应生成有机硝酸酯更为有利。(2) 有机胺催化的HNO3和HCHO反应制约的HCHO的大气寿命可以与OH自由基制约的HCHO的大气寿命相抗衡,当前催化反应体系可能是大气HCHO夜间的潜在消失途径。(3) 有机胺的良好催化效果取决于CH3NH2和CH3NHCH3具有优越的质子接受能力和显著的大气浓度,进而通过酸碱络合反应打破HNO3的O-H键,形成稳定的有机硝酸胺类化合物。本文有利于深入洞察大气环境中RONO2的新源,同时对于理解复杂环境中多物种参与的影响因素和本质有着一定的指导作用。

Study on the Multiphase Formation and Transformation Mechanism of Atmospheric Fine Particles

Mainly engaged in small molecule-radical gas phase reactions related to atmospheric chemistry and environmental chemistry. Through quantum chemistry calculations theory and combined with reaction kinetics theory, the detailed reaction process of the reaction system is obtained, and the microscopic mechanism and kinetic properties of the reaction are clarified. Theoretical calculation and simulation of homogeneous surface catalytic reactions and the design of catalytic materials. Through the calculation of quantum chemistry theory and combined with the reaction kinetic theory, the detailed reaction process of the reaction system is obtained, and the microscopic mechanism and kinetic properties of the reaction are clarified.

新型污染物的催化消除反应动力学及环境影响研究

采用量子化学理论和第一性原理方法,开展大气和水环境中新型含卤/氧挥发有机污染物及抗生素类物质的消除机理及反应动力学研究,评估系列消除产物在环境中的二次转化和归趋行为及其寿命,同时模拟先进氧化过程(AOPs)中过氧化氢产生羟基自由基在水环境中的消除污染物的机制及环境健康效应。

 

Research Direction

Environmental Theoretical Chemistry and Applied Quantum Chemistry

1. Study on catalytic elimination mechanism and reaction kinetics of new pollutants

2. Homogeneous and heterogeneous formation mechanism of fine particles in the atmosphere

3. Environmental transformation and risk assessment of halogenated organics

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