煤利用过程中痕量元素的排放与控制；

CO₂减排相关的燃烧与污染物排放；

实验

实验台架

模拟烟气喷射脱汞试验台架	湿法电除尘试验台架
吸附强化重整制氢试验台架

辅助实验设备

VM3000单质汞在线检测	AFS-230E原子荧光
美国ESC便携式汞采样系统

模拟

硬件

课题组已经购买11台工作站，已形成计算规模

软件

（1）Materials studio
（2）VASP
（3）Lammps

教授（Professor）：1人

——郭欣

博士后（postdoctor）：2人

——洪迪昆

——冯于川

学生（Students）:10人

——博士研究生：4人

——硕士研究生：6人

团队成员

期刊论文

国外期刊论文

1. Feng Y, Wang N, Guo X*, Influence mechanism of supports on the reactivity of Ni-based oxygen carriers for chemical looping reforming: A DFT study, Fuel, 2018, 229: 88-94.

2. Wang N, Feng Y, Liu L, Guo X*, Effects of preparation methods on the structure and property of Al-stabilized CaO-based sorbents for CO2 capture, Fuel Processing Technology, 2018, 173: 276-284.

3. Liu L, Hong D, Guo X*, A study of metals promoted CaO-based CO2 sorbents for high temperature application by combining experimental and DFT calculations, Journal of CO2 utilization, 2017, 22: 155-163.

4. Feng Y, Guo X*. Study of reaction mechanism of methane conversion over Ni-based oxygen carrier in chemical looping reforming. Fuel, 2017, 210: 866-872.

5. Hong D, Guo X*. Molecular dynamics simulations of Zhundong coal pyrolysis using reactive force field. Fuel, 2017, 210: 58-66.

6. Hong D, Guo X*. A reactive molecular dynamics study of CH4 combustion in O2/CO2/H2O environments. Fuel Processing Technology, 2017,167: 416-424.

7. Liu J, Guo X*. ReaxFF molecular dynamics simulation of pyrolysis and combustion of pyridine. Fuel Processing Technology, 2017, 161: 107-115.

8. Huang Y, Chen Y, Guo X*, et al. Experimental study on the stability of the ClHgSO3^- in desulfurization wastewater. Environmental Science and Pollution Research. 2017; 24: 17031-17040.

9. Liu T, Xue L, Guo X*, et al. Mechanisms of Elemental Mercury Transformation on α-Fe2O3(001) Surface from Experimental and Theoretical Study: Influences of HCl, O2 and SO2. Environmental Science & Technology. 2016; 50: 13585-13591.

10. Hong D, Liu L, Guo X*, et al. Chemical Effect of H2O on CH4 Oxidation during Combustion in O2/H2O Environments. Energy & Fuels. 2016; 30: 8491−8.

11. Liu T, Xue LC, Guo X*, Huang Y, Zheng CG. DFT and Experimental Study on the Mechanism of Elemental Mercury Capture in the Presence of HCl on α-Fe2O3(001). Environmental Science & Technology. 2016; 50: 4863-8.

12. Feng YC, Cai X, Guo X*, Zheng CG. Influence mechanism of H2S on the reactivity of Ni-based oxygen carriers for chemical-looping combustion. Chemical Engineering Journal. 2016; 295: 461–7.

13. Qiao X, Lisbona P*, Guo X*, Lara Y, Romeo L. Energy Assessment of Ethanol-Enhanced Steam Reforming by Means of Li4SiO4 Carbon Capture. Energy & Fuels. 2016; 30: 1879-86

14. Liu T, Man CY, Guo X*, Zheng CG. Experimental study on the mechanism of mercury removal with Fe2O3 in the presence of halogens: Role of HCl and HBr. Fuel. 2016; 173: 209-16.

15. Xue LC, Liu T, Guo X*, Zheng CG. Hg oxidation reaction mechanism on Fe2O3 with H2S: Comparison between theory and experiments. Proceedings of the Combustion Institute. 2015; 35: 2867-74.

16. Liu T, Xue LC, Guo X*. Study of Hg0 removal characteristics on Fe2O3 with H2S. Fuel. 2015; 160: 189-95.

17. Qi XJ, Guo X*, Xue LC, Zheng CG. Effect of iron on Shenfu coal char structure and its influence on gasification reactivity. Journal of Analytical and Applied Pyrolysis. 2014; 110: 401-7.

18. Liu T, Xue LC, Guo X*, Zheng CG. DFT study of mercury adsorption on alpha-Fe2O3 surface: Role of oxygen. Fuel. 2014; 115: 179-85.

19. Cai X, Wang XH, Guo X*, Zheng CG. Mechanism study of reaction between CO and NiO(001) surface during chemical-looping combustion: Role of oxygen. Chemical Engineering Journal. 2014; 244: 464-72.

20. Tao L, Guo X*, Zheng CG. Density functional study of Hg adsorption mechanisms on alpha-Fe2O3 with H2S. Proceedings of the Combustion Institute. 2013; 34: 2803-10.

21. Zhao P, Guo X*, Zheng C. The removal of elemental mercury by potassium permanganate-modified rice husk ash sorbents. Energy Sources, Part A: Recovery, Utilization, and Environmental Effects. 2012; 34(11): 994-1003.

22. Qi XJ, Guo X*, Zheng CG. Density functional study the interaction of oxygen molecule with defect sites of graphene. Applied Surface Science. 2012; 259: 195-200.

23. Wang K, Guo X*, Zhao PF, Zhang LQ, Zheng CG. CO2 capture of limestone modified by hydration-dehydration technology for carbonation/calcination looping. Chemical Engineering Journal. 2011; 173(1): 158-63.

24. Wang K, Guo X*, Zhao PF, Wang FZ, Zheng CG. High temperature capture of CO2 on lithium-based sorbents from rice husk ash. Journal of Hazardous Materials. 2011; 189(1-2): 301-7.

25. Guo P, Guo X*, Zheng CG. Computational insights into interactions between Hg species and alpha-Fe2O3 (001). Fuel. 2011; 90(5): 1840-6.

26. Zhao PF, Guo X*, Zheng CG. Removal of elemental mercury by iodine-modified rice husk ash sorbents. Journal of Environmental Sciences-China. 2010; 22(10): 1629-36.

27. Wang K, Guo X*, Zhao PF, Zheng CG. Cyclic CO2 capture of CaO-based sorbent in the presence of metakaolin and aluminum (hydr)oxides. Applied Clay Science. 2010; 50(1): 41-6.

28. Guo P, Guo X*, Zheng CG. Roles of gamma-Fe2O3 in fly ash for mercury removal: Results of density functional theory study. Applied Surface Science. 2010; 256(23): 6991-6.

29. Guo X*, Zhao P, Zheng C. Theoretical study of different speciation of mercury adsorption on CaO (001) surface. Proceedings of the Combustion Institute. 2009; 32(2): 2693-9.

30. Guo X*, Tay HL, Zhang S, Li C-Z. Changes in char structure during the gasification of a Victorian brown coal in steam and oxygen at 800 C. Energy & Fuels. 2008; 22(6): 4034-8.

31. Guo X*, Chen D, Zheng CG. Experimental study on emission characteristics of PM10-fraction in coal‐fired boilers. Asia‐Pacific Journal of Chemical Engineering. 2008; 3(5): 514-20.

32. Guo X*, Zheng C-G, Xu M. Characterization of mercury emissions from a coal-fired power plant. Energy & fuels. 2007; 21(2): 898-902.

33. Guo X*, Zheng C-G, Xu M-H. Characterization of arsenic emissions from a coal-fired power plant. Energy & fuels. 2004; 18(6): 1822-6.

国内期刊论文

1. 洪迪昆, 刘亮, 郭欣. 无机盐离子对团聚剂溶液性质的影响机制[J]. 中国电机工程学报, 2016, 36(16): 4363-4368.

2. 贺红坡, 刘佳, 洪迪昆, 郭欣,等. 吡咯类氮在空气中燃烧的分子动力学研究[J]. 工程热物理学报, 2016, 37(11): 2484-2488.

3. 乔霄鹏, 郭欣, 冯于川,等. 锂基吸附强化乙醇水蒸气重整动力学研究[J]. 工程热物理学报, 2016, 37(7): 1561-1565.

4. 黄羽, 韩鹏帅, 郭欣,等. 脱硫废水Hg2+-Cl--SO32-体系中汞配合物稳定性影响的研究[J]. 工程热物理学报, 2016, 37(8): 1777-1782.

5. 洪迪昆, 刘亮, 郭欣. 温度对聚丙烯酰胺稀溶液黏度影响的分子动力学模拟[J]. 中国电机工程学报, 2015, 35(23): 6099-6104.

6. 满长勇, 郭欣, 刘亭,等. 煤焦改性对烟气中不同形态汞的吸附性能[J]. 煤炭学报, 2015, 40(11): 2708-2713.

7. 刘佳, 郭欣, 郑楚光. 煤中吡咯与吡啶类氮热解的分子动力学模拟[J]. 燃烧科学与技术, 2015, 21(4): 357-362.

8. 刘亭, 郭欣, 郑楚光. α/γ-Fe2O3和H2S对Hg0脱除机理的实验研究[J]. 工程热物理学报, 2015, 36(8): 1826-1829.

9. 安栋, 郭欣, 郑楚光. 微孔无定形碳分子动力学建模及吸附性能研究[J]. 工程热物理学报, 2014, 35(3): 614-617.

10. 齐学军, 郭欣, 罗重奎,等. 热解过程中铁对神府褐煤焦结构的影响[J]. 工程热物理学报, 2014, 35(4):796-800.

11. 齐学军, 郭欣, 郑楚光. 矿物质对小龙潭褐煤气化反应性的影响[J]. 华中科技大学学报: 自然科学版, 2012, 40(11): 115-118.

12. 赵鹏飞, 郭欣, 郑楚光. 载银稻壳基吸附剂的制备与表征及其脱除Hg~0的实验研究[J]. 中国电机工程学报, 2012, 32(5): 61-67.

13. 王珂, 郭欣, 赵鹏飞,等. 飞灰-硅酸锂吸收剂捕获CO2的实验研究[J]. 工程热物理学报, 2011, 35(7): 1257-1259.

14. 赵鹏飞, 郭欣, 郑楚光. 活性炭及氯改性活性炭吸附单质汞的机制研究[J]. 中国电机工程学报, 2010, 30(23): 40-44.

15. 赵鹏飞, 郭欣, 郑楚光. 烟气成分对钙基吸附剂脱除单质汞的影响[J]. 华中科技大学学报: 自然科学版, 2009, 37(7): 126-128.

16. 郭欣, 陈丹, 郑楚光,等. 燃煤锅炉可吸入颗粒物排放规律研究[J]. 环境科学, 2008, 29(3): 587-592.

17. 郭欣, 郑楚光, 陈丹. 300MW煤粉锅炉砷排放特征的实验研究[J]. 环境科学, 2006, 27(4): 631-634.

18. 郭欣, 贾小红, 郑楚光. 燃煤烟气中痕量元素的形态分析方法进展[J]. 环境科学与技术, 2005, 28(1): 100-102.

19. 郭欣, 郑楚光, 孙涛. 电厂煤飞灰颗粒物的物理化学特征[J]. 燃烧科学与技术, 2005, 11(2): 192-195.

20. 郭欣, 郑楚光, 吕乃霞. 簇模型CaO(001)面上吸附汞与氯化汞的密度泛函理论研究[J]. 中国电机工程学报, 2005, 25(13): 101-104.

21. 郭欣, 郑楚光, 贾小红. 煤粉锅炉燃烧产物中汞,砷分布特征研究[J]. 工程热物理学报, 2004, 25(4): 714-716.

22. 郭欣, 郑楚光, 贾小红. 煤飞灰中砷的形态特性[J]. 燃烧科学与技术, 2004, 10(4): 299-302.

23. 郭欣, 郑楚光, 贾小红,等. 300MW煤粉锅炉烟气中汞形态分析的实验研究[J]. 中国电机工程学报, 2004, 24(6): 185-188.

24. 贾小红, 郭欣, 郑楚光. 煤燃烧过程中痕量元素的形态分析方法[J]. 煤炭转化, 2003, 26(1): 17-21.

25. 郭欣, 郑楚光, 贾晓红,等. 煤燃烧过程中汞、砷、硒反应机理研究[J]. 工程热物理学报, 2003, 24(4): 703-706.

26. 郭欣, 贾小红, 郑楚光,等. 采用微波消解原子荧光光谱法测定煤中的汞[J]. 华中科技大学学报: 自然科学版, 2003, 31(11): 66-68.

特邀报告

1. Xin Guo, Hg oxidation reaction mechanism on Fe2O3 with H2S: comparison between theory and experiments. The 7th International Conference of Molecular Simulation and Applied Informatics Technologies, Suzhou, China, 2014.

2. Xin Guo. Retention of mercury on Fe2O3 in coal gasification flue gases. BIT’s 3rd Annual International symposium of Clean Coal Technology (CCT-2014), Taiyuan, China, 2014.

3. 郭欣. 燃煤烟气汞吸附气固反应机理研究. 2011福建-香港高校理论化学研讨会. 中国福州, 2011.

国际会议报告

1. Lucheng Xue, Ting Liu, Xin Guo*, Chuguang Zheng. Hg oxidation reaction mechanism on Fe2O3 with H2S：comparison between theory and experiments. 35th International Symposium on Combustion (ISC 2014), USA, 2014.

2. Tao Liu, Xin Guo*. Density functional study of Hg oxidation reaction mechanism on α-Fe2O3 with H2S. 34th International Symposium on Combustion (ISC 2012), Poland, 2012.

3. Xin Guo, Pengfei Zhao, Chuguang Zheng. Theoretical study of different speciation of mercury adsorption on CaO (001) surface. 32nd International Symposium on Combustion (ISC 2008), Canada, 2008.

4. Yuchuan Feng, Xin Guo*, Chuguang Zheng. Reaction mechanism study of methane and Ni-based oxygen carrier for chemical looping reforming. 8th international conference on clean coal technologies (CCT2017), Cagliari, Italy, 2017.

5. Xiaopeng Qiao, Pilar Lisbona*, Xin Guo*, Yolanda Lara, Luis M. Romeo. Energy assessment of ethanol enhanced steam reforming by means of Li4SiO4 carbon capture. 5th Sino-Australian Symposium on Advanced Coal and Biomass Utilisation Technologies, Wuhan, China, 2015.

6. Dikun Hong, Song Hu, Xin Guo*, Chuguang Zheng. Role of CO2 in the CH4 oxidation during fuel-rich combustion in O2/CO2environments. International Conference on Power Engineering (ICPOE-15), Yokohama, Japan, 2015.

7. Dikun Hong, Liang Liu, Xin Guo*, Chu-guang Zheng. Chemical role of H2O in the CH4 oxidation during combustion in O2/H2O environments. The 8th International Symposium on Coal Combustion (8thISCC), Beijing, China, 2015.

8. Yu Huang, Peng-shuai Han, Xin Guo*, Chu-guang Zheng. Experimental study on the stability of the mercuric complexes in wet flue gas desulfurization wastewater. The 8th International Symposium on Coal Combustion (8thISCC), Beijing, China, 2015.

9. Hong-kuan Shu, Di-kun Hong, Xin Guo*, Chu-guang Zheng. Molecular Dynamics Simulations Study of Brown Coal Pyrolysis Using ReaxFF method. The 8th International Symposium on Coal Combustion (8thISCC), Beijing, China, 2015.

10. Liu Jia, Guo Xin*, Zheng Chuguang. Pyrolysis of pyrrole and pyridine simulated by molecular dynamics with ReaxFF reactive force field. 2014 Australia-China Symposium on Energy, Taiyuan, China, 2014.

11. Xin Guo. Chuguang Zheng, Minghou Xu. Characterization of Mercury emissions from a Coal-fired power plant. 2005 International Conference on Coal Science, Okinawa, 2005.

国内会议报告

1. 洪迪昆, 黄羽, 刘亮, 贺红坡, 郭欣. CO在O2/CO2/H2O气氛下燃烧的分子动力学研究. 中国工程热物理学会燃烧学学术年会, 中国马鞍山, 2016.

2. 刘亮, 洪迪昆, 冯于川, 郭欣. CaO基CO2吸附剂掺杂/负载活性组分的第一性原理研究. 中国工程热物理学会燃烧学学术年会, 中国马鞍山, 2016.

3. 乔霄鹏, 郭欣, 冯于川,等. 锂基吸附强化乙醇水蒸气重整动力学研究. 中国工程热物理学会燃烧学学术年会, 中国北京, 2015.

4. 黄羽, 韩鹏帅, 郭欣,等. 脱硫废水Hg2+-Cl--SO32-体系中汞配合物稳定性影响的研究. 中国工程热物理学会燃烧学学术年会, 中国北京, 2015.

5. 贺红坡, 洪迪昆, 郭欣,等. 吡咯类氮在空气中燃烧的分子动力学研究. 中国工程热物理学会燃烧学学术年会, 中国北京, 2015.

6. 冯于川, 蔡兴, 郭欣,等. 化学链燃烧中H2S对NiO(001)反应性能的影响机理研究. 中国工程热物理学会燃烧学学术年会, 中国北京, 2015.

7. 刘亭, 郭欣, 郑楚光. α/γ-Fe2O3和H2S对Hg0脱除机理的实验研究. 中国工程热物理学会燃烧学学术年会, 中国西安, 2014.

8. 刘佳, 郭欣, 郑楚光. 煤中吡咯与吡啶类氮热解的分子动力学模拟. 中国工程热物理学会燃烧学学术年会, 中国西安, 2014.

9. 齐学军, 郭欣, 罗重奎,等. 热解过程中铁对神府褐煤焦结构的影响. 中国工程热物理学会燃烧学学术年会, 中国重庆, 2013.

10. 李元星, 郭欣, 安栋. 石油焦催化气化气体产物释放特性研究. 中国工程热物理学会燃烧学学术年会, 中国北京, 2012.

11. 安栋, 郭欣, 李元星. 微孔无定形碳分子动力学建模及吸附性能研究. 中国工程热物理学会燃烧学学术年会, 中国北京, 2012.

12. 齐学军, 郭欣, 赵新亮, 孙悦, 郑楚光. 矿物质对煤-CO2气化反应性试验研究. 中国工程热物理学会燃烧学学术年会, 中国杭州, 2011.

13. 赵新亮, 郭欣, 肖劲光, 齐学军, 郑楚光. 煤焦吸附烟气中不同形态汞的实验研究. 中国工程热物理学会燃烧学学术年会, 中国杭州, 2011.

14. 王珂, 郭欣, 王凡子, 郑楚光. 飞灰－硅酸锂吸收剂捕获CO2的实验研究. 中国工程热物理学会燃烧学学术年会, 中国广州, 2010.

15. 郭盼, 郭欣, 孙锐, 肖劲光, 郑楚光. 汞在不同晶相氧化铁表面的吸附机理研究. 中国工程热物理学会燃烧学学术年会, 中国广州, 2010.

荣誉奖励

1. 燃煤重金属与细微颗粒物的生成机理和排放控制, 教育部自然科学一等奖.

2. 煤燃烧过程中痕量重金属元素形态分布、迁徙规律与排放控制, 中国高校科学技术二等奖.