1.Research Interests

She is engaging in research work in the application of quantum chemistry, and her research direction are the theoretical research on the removal of pollutants from coal gas, and the structure adjustment and performance control of precious metal catalysts in the C1 reaction process. The theoretical calculation method was used to explore the reaction mechanism, screen and modified the catalyst, and in-depth analysis at the electronic-molecular level, which provided theoretical clues for the design of high-efficiency catalysts.

2.Paper

1.Lixia Ling*; Yueting Cao; Min Han; Ping Liu; Riguang Zhang; Baojun Wang*; Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6)clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22, 4549-4560

2.Han Bingying; Ling Lixia*; Fan Maohong; Liu Ping; Wang Baojun*; Zhang Riguang; A DFT study and microkinetic analysis of CO oxidation to dimethyl oxalate over Pd stripe and Pd single atom-doped Cu(111) surfaces. Applied Surface Science, 2019, 465: 1057-1067

3.Ling Lixia; Lin Hao; Han Bingying; Liu Ping; Zhang Riguang; Wang Baojun*; Insight into the effect of surface structure for Pd catalyst on CO oxidative coupling to dimethyl oxalate. Molecular Catalysis. 2019, 470: 19-31

4.Feng Xue; Ling Lixia*; Cao Yueting; Zhang Riguang; Fan Maohong; Wang Baojun*; A DFT Study on the Catalytic CO Oxidative Coupling to DimethylOxalate on Al-Doped Core−Shell Pd Clusters. Journal of Physical Chemistry C, 2018, 122: 1169-1179

5.Han Bingying; Feng Xue; Ling Lixia*; Fan Maohong; Liu Ping; Zhang Riguang; Wang Baojun *; CO oxidative coupling to dimethyl oxalate overPd–Me (Me = Cu, Al) catalysts: a combined DFTand kinetic study. Physical Chemistry Chemical Physics, 2018, 20: 7317-7332

6.Ling Lixia; Feng Xue; Cao Yueting; Liu Ping; Fan Maohong; Zhang Riguang; Wang Baojun*; The catalytic CO oxidative coupling to dimethyl oxalate on Pd clusters anchored on defected graphene: A theoretical study. Molecular Catalysis, 2018, 453: 100-112

7.Ling Lixia; Cao Yueting; Zhao Zhongbei; Liu Ping; Wang Baojun*; Zhang Riguang; Li Debao; Density functional theory calculations and analysis for the reduction of NO by H2 on Pd6/TiO2. Computational Materials Science, 2018, 149: 182-190

8.Ling Lixia; Wang Qiang; Zhang Riguang; Li Debao*; Wang Baojun*; Formation of C2 oxygenates and ethanol from syngas on an Fe-decorated Cu-based catalyst: insight into the role of Fe as a promoter, Physical Chemistry Chemical Physics, 2017, 19: 30883-30894

9.Ling Lixia; Zhao Zhongbei; Feng Xue; Wang Qiang; Wang Baojun*. Zhang Riguang; Li Debao; Insight into the reduction of NO by H2 on the stepped Pd(211) surface, Journal of Physical Chemistry C, 2017, 121(30): 16399-16414

10.Ling Lixia; Zhao Zhongbei; Zhao Senpeng; Wang Qiang; Wang Baojun*. Zhang Riguang; Li Debao; Effects of metals doping on the removal of Hg and H2S over ceria, Applied Surface Science, 2017, 403: 500-508

11.Ling Lixia; Fan Lili; Feng Xue; Wang Baojun*; Zhang Riguang; Effects of the size and Cu modulation of Pdn (n≤38) clusters on Hg0 adsorption, Chemical Engineering Journal, 2017, 308: 289-298

12.Fan Lili; Ling Lixia; Wang Baojun*; Zhang Riguang; The adsorption of mercury species and catalytic oxidation of Hg0 on the metal-loaded activated carbon, Applied Catalysis A: General, 2016, 520: 13–23 2016-6-25

13.Ling Lixia; Zhao Zhongbei; Wang Baojun*; Fan Maohong; Zhang Riguang; Effects of CO and CO2 on the desulfurization of H2S using a ZnO sorbent: a density functional theory study, Physical Chemistry Chemical Physics, 2016, 18: 11150-11156

14.Zhao Senpeng; Ling Lixia; Wang Baojun *; Zhang Riguang; Li Debao; Wang Qiang; Wang Jiancheng; Theoretic insight into the desulfurization mechanism: removal of H2S by ceria (110), Journal of Physical Chemistry C, 2015, 119: 7678–7688

15.Ling Lixia; Fan Maohong*; Wang Baojun*; Zhang Riguang; Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review, Energy & Environmental Science, 2015, 8: 3109-3133

16.Ling Lixia; Zhao Senpeng; Han Peide; Wang Baojun*; Zhang Riguang; Fan Maohong; Toward predicting the mercury removal by chlorine on the ZnO surface, Chemical Engineering Journal, 2014, 244: 364-371

17.Ling Lixia; Han Peide; Wang Baojun*; Zhang Riguang; Theoretical prediction of simultaneous removal efficiency of ZnO for H2S and Hg0 in coal gas. Chemical Engineering Journal, 2013, 231: 388-396

18.Ling Lixia; Han Peide; Wang Baojun *; Zhang Riguang; DFT study on the regeneration mechanism of ZnO surface during the desulfurization of H2S, Fuel Processing Technology, 2013, 109: 49-56

19.Ling Lixia; Zhang Riguang; Han Peide; Wang Baojun*; DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer, Fuel Processing Technology, 2013, 106: 222-230

20.Ling Lixia; Wu Jianbing; Song Jiajia; Han Peide; Wang Baojun*; The adsorption and dissociation of H2S on the oxygen-deficient ZnO(101(—)0) surface: A density functional theory study, Computational and Theoretical Chemistry, 2012, 1000: 26-32

21.Ling Lixia; Zhang Riguang; Han Peide; Wang Baojun*. A theoretical study on the hydrolysis mechanism of carbon disulfide, Journal of Molecular Modeling, 2012, 18(4): 1625-1632

22.Ling Lixia; Zhang Riguang; Wang Baojun*; Xie Kechang; DFT study on the sulfur migration during benzenethiol pyrolysis in coal, Journal of Molecular Structure (THEOCHEM), 2010, 952(1-3): 31-35

23.Ling Lixia; Zhang Riguang; Wang Baojun*; Xie Kechang; Pyrolysis mechanisms of quinoline and isoquinoline with density functional theory, Chinese Journal of Chemical Engineering, 2009, 17(5): 805-813

3.Book

1.Ling Lixia. Molecular design of catalyst for dimethyl oxalate synthesis. Beijing: Emergency Management Press, in September 2019

2.Ling Lixia. Mechanism of coal pyrolysis and gas desulfurization. Beijing: Coal Industry Press, in June 2014

3.Baojun Wang, Riguang Zhang, Lixia Ling. Rate Constant Calculation for Thermal Reactions: Methods and Applications. Chapter 8. Quantum Chemistry Study on the Pyrolysis Mechanisms of Coal-Related Model Compounds, John Wiley & Sons Press, 2012.2

4.Patent

1. A preparation method for hyperbranched polymer modified nano-silica hybrid material. ZL200510012347.9

2. A preparation method for Ultraviolet curing adhesive. ZL201110175551.8

5. Projects

1.The modulation of structure and the regulation of activity of Pd catalyst for CO oxidative coupling to dimethyl oxalate, National Natural Science Foundation of China (Project No. 21576178)

2.Structure-activity relationship of Pd-based for dimethyl oxalate catalyzed by CO oxidative coupling, Opening Fund of The State Key Laboratory of Coal Conversion, Shanxi Institute of Coal Chemistry, Chinese Academy of Sciences (Project No. J18-19-602)

3.Micro-mechanism of simultaneous removal of NO and Hg from coal-fired flue gas on Pd-based catalyst, Research support project for returned Overseas Students from Shanxi Province(Project No. 2016-030)

4.Theoretical study on Hg removal from gas by modified activated carbon, Support Program for Outstanding Youth Academic Leaders of Colleges and Universities in Shanxi Province in 2014

5.Microscopic dynamics study on of desulfurization and demercurization on cerium-based oxide, The second batch of 131 Leading Talents Project of Shanxi Provincial Colleges and Universities in 2014

6.Microscopic dynamics study on simultaneous removal of H2S and Hg from gas on iron-based catalyst, The 52nd batch of China Postdoctoral Fund General Projects(Project No. 2012M520608)

7.Theoretical study on simultaneous removal of H2S and Hg from pyrolysis and gasification coal gas(Project No. 21103120)

6.Honors

1.Structural adjustment and performance regulation of C1 reaction bimetallic catalyst, First prize of Natural Science Award of Shanxi Province Colleges and Universities, (Rank: the third).