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）