主要成就
1. 学术论文
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
2. 学术著作
(1) 凌丽霞. 草酸二甲酯合成催化剂的分子设计. 北京: 应急管理出版社, 2019年9月
(2) 凌丽霞. 煤热解及煤气脱硫机理. 北京：煤炭工业出版社，2014年6月
(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
3. 授权专利
1) 一种超支化聚合物改性纳米二氧化硅杂化材料的制备方法ZL201310716810.2
2) 一种紫外光固化胶粘剂及其制备方法ZL201110175551.8
4. 主持科研项目
(1) CO氧化偶联制草酸二甲酯Pd催化剂的结构调变与活性调控,国家自然科学基金面上项目（项目编号21576178）
(2) CO氧化偶联制草酸二甲酯Pd基双金属催化剂的构效关系,中国科学院山西煤炭化学研究所煤转化国家重点实验室开放基金（项目编号J18-19-602）
(3) Pd基催化剂同时脱除燃煤烟气中NO和Hg的微观机理，山西省回国留学人员科研资助项目（项目编号2016-030）
(4) 活性炭改性脱除煤气中单质Hg的理论研究，2014年度山西省高等学校优秀青年学术带头人支持计划项目
(5) 铈基氧化物脱硫脱汞的微观动力学研究，2014年度山西省高等学校131领军人才工程第二批项目
(6) 煤气中H2S和Hg铁基催化同时脱除的微观动力学研究，第52批中国博士后基金面上项目（项目编号2012M520608）
(7) 热解和气化煤气中H2S和Hg同时脱除的理论研究，国家自然科学青年基金（项目编号21103120）
5. 科技奖励
(1) 一碳反应双金属催化剂的结构调变和性能调控，山西省高等学校自然科学奖一等奖（排名第三）
