1. 煤的微觀結(jié)構(gòu)與反應(yīng)性

2. 煤化工一碳反應(yīng)的多相催化基礎(chǔ)理論及催化劑設(shè)計(jì)

3. 熱解和氣化煤氣中污染物的轉(zhuǎn)化和脫除的理論研究

4. 分子篩催化性能的理論計(jì)算

1.國(guó)家自然科學(xué)基金重點(diǎn)項(xiàng)目，乙醇C-C鍵在Cu基雙金屬催化“甲烷-合成氣”反應(yīng)體系中的生成機(jī)理，經(jīng)費(fèi)：300萬

2. 中國(guó)科學(xué)院山西煤炭化學(xué)研究所合作項(xiàng)目（橫向），分子篩催化甲醇制芳烴反應(yīng)的微觀機(jī)理研究，經(jīng)費(fèi)：60萬

3. 大連理工大學(xué)精細(xì)化工國(guó)家重點(diǎn)實(shí)驗(yàn)室開放基金，氧化亞銅表面炔烴反應(yīng)的計(jì)算化學(xué)研究，經(jīng)費(fèi)：5萬

4. 中國(guó)科學(xué)院山西煤炭化學(xué)研究所合作項(xiàng)目，一碳化學(xué)催化劑結(jié)構(gòu)調(diào)變與性能調(diào)控的量化計(jì)算研究，經(jīng)費(fèi)：90萬

5. 國(guó)家自然科學(xué)基金，Ni基催化劑作用下CH4/CO2重整反應(yīng)體系中的積碳問題，經(jīng)費(fèi)：82萬

6. 國(guó)家科技重大專項(xiàng)任務(wù)，煤層氣與煤炭協(xié)調(diào)開發(fā)關(guān)鍵技術(shù)（二期），經(jīng)費(fèi)：40.57萬

7. 國(guó)家自然科學(xué)基金·重點(diǎn)項(xiàng)目子課題，中國(guó)煤礦瓦斯災(zāi)害地質(zhì)控制機(jī)理研究-構(gòu)造煤微觀結(jié)構(gòu)與表面性質(zhì)研究，經(jīng)費(fèi)：10萬

8. 教育部博士點(diǎn)基金，煤氣脫硫機(jī)理的量子化學(xué)研究，經(jīng)費(fèi)：6萬

9. 國(guó)家自然科學(xué)基金，熱解和氣化煤氣中含硫化合物的轉(zhuǎn)化和脫除，經(jīng)費(fèi)：34萬

10. 國(guó)家自然科學(xué)基金，煤熱解反應(yīng)中的分子內(nèi)氫原子轉(zhuǎn)移過程，經(jīng)費(fèi)：30萬

11. 國(guó)家自然科學(xué)基金，煤熱解過程中化學(xué)鍵斷裂的熱力學(xué)和動(dòng)力學(xué)，經(jīng)費(fèi)：26萬

12. 山西省自然科學(xué)基金，煤熱解基本問題的理論研究，經(jīng)費(fèi)：3萬

13. 國(guó)家自然科學(xué)基金，用第一原理量子化學(xué)計(jì)算方法研究煤的熱解反應(yīng)機(jī)理，經(jīng)費(fèi)：8萬

14. 山西省自然科學(xué)基金，煤分子網(wǎng)絡(luò)結(jié)構(gòu)模型的定量關(guān)系研究，經(jīng)費(fèi)：3.5萬

Yongwu Lu, Riguang Zhang, Baobao Cao, Binghui Ge, Franklin Feng Tao, Junjun Shan, Luan Nguyen, Zhenghong Bao, Tianpin Wu, Jonathan W. Pote,Baojun Wang, Fei Yu. Elucidating the copper?h?gg iron carbide synergistic interactions for selective CO hydrogenation to higher alcohols. ACS Catalysis, 2017, 7: 5500-5512Lixia Ling, Lili Fan, Xue Feng,Baojun Wang, Riguang Zhang. Effects of the size and Cu modulation of Pdn (n≤38) clusters on Hg0 adsorption. Chemical Engineering Journal, 2017, 308: 289-298.Lixia Ling, Zhongbei Zhao, Senpeng Zhao, Qiang Wang,Baojun Wang*. Riguang Zhang, Debao Li. Effects of metals doping on the removal of Hg and H₂S over ceria, Applied Surface Science, 2017, 403: 500-508.Lixia Ling, Zhongbei Zhao, Xue Feng, Qiang Wang,Baojun Wang*. Riguang Zhang, Debao Li. Insight into the reduction of NO by H₂on the stepped Pd(211) surface, Journal of Physical Chemistry C, 2017, 121(30): 16399-16414Li*,Baojun Wang*.an Fe-decorated Cu-based catalyst: insight into the role of Fe as a promoter, Phys. Chem. Chem. Phys. 2017, 19: 30883-30894.Riguang Zhang, Xiaobin Hao, Tian Duan,Baojun Wang?Adsorption and activation of CO and H₂, the corresponding equilibrium phase diagrams under different temperature and partial pressures over Cu(100) surface: Insights into the effects of coverage and solvent effect, Fuel Processing Technology, 2017, 156: 253u2013264Riguang Zhang, Mao Peng, Tian Duan,Baojun Wang?.Insight into size dependence of C₂oxygenate synthesis from syngas on Cu cluster: the effect of cluster size on the selectivity, Applied Surface Science, 2017, 407: 282u2013296Riguang Zhang, Mao Peng,Baojun Wang?.Catalytic selectivity of Rh/TiO₂catalyst in syngas conversion to ethanol: probing into the mechanism and functions of TiO₂support and promoter, Catalysis Science & Technology, 2017, 7: 1073u20131085.Cuimei Zhi, Riguang Zhang,Baojun Wang*.Comparative studies about CO methanation over Ni(211) and Zr-modified Ni(211) surfaces: Qualitative insight into the effect of surface structure and composition, Molecular Catalysis, 2017, 438: 1u201314Jin Zhang, Miaoqing Liu, Riguang Zhang*,Baojun Wang, Zaixin Huang. Insight into the properties of stoichiometric, reduced and sulfurized CuO surfaces: Structure sensitivity for H₂S adsorption and dissociation, Molecular Catalysis, 2017, 438: 130u2013142.Bo Zhao, Riguang Zhang, Zaixing Huang,Baojun Wang. Effect of the size of Cu clusters on selectivity and activity of acetylene selective hydrogenation, Applied Catalysis A, General, 2017,546, 111u2013121Hongxia Liu, Riguang Zhang, Lixia Ling, Qiang Wang,Baojun Wang,Debao Li. Insight into the preferred formation mechanism of long-chain hydrocarbons in Fischeru2013Tropsch synthesis on Hcp Co(10?11) surfaces from DFT and microkinetic modeling, Catal. Sci. Technol., 2017, 7, 3758u20133776Hongyan Liu, Qiaoyun Qin, Riguang Zhang, Lixia Ling,Baojun Wang. Insights into the mechanism of the capture of CO₂by K₂CO₃sorbent: a DFT study, Phys. Chem. Chem. Phys., 2017, 19, 24357-24368Hongyan Liu, Kai Li, Riguang Zhang, Lixia Ling,Baojun Wang.Insight into carbon deposition associated with NiCo/MgO catalyzed CH₄/CO₂reforming by using density functional theory, Applied Surface Science, 2017, 423: 1080-1089.Hongyan Liu, Kai Li, Riguang Zhang, Lixia Ling,Baojun Wang. Insight into the influence of addition of a second metal Fe and supports with different morphology on H₂dissociation over Ni/MgO catalysts, Applied Surface Science, 2017, 426: 827- 832Yan Liu, Qiang Wang, Hongyan Liu, Kai Li, Litao Jia, Debao Li, Bo Hou,Baojun Wang. Insights into the metal-support interaction between NiCu cluster and MgO as well as its effect on H adsorption and H₂dissociationLixia Ling, Zhongbei Zhao,Baojun Wang*, Maohong Fan, Riguang Zhang. Effects of CO and CO₂on the desulfurization of H₂S using a ZnO sorbent: a density functional theory study, Physical Chemistry and Chemical Physics, 2016, 18: 11150u201311156.Kai Li, Hongyan Liu, Riguang Zhang, Lixia Ling,Baojun Wang*. Interaction between bimetal cluster Ni₂Co₂and MgO and its effect on H adsorption and H₂dissociation: A DFT study. Applied Surface Science, 2016, 390: 7u201316.Jin Zhang, Riguang Zhang*,Baojun Wang, Lixia Ling. Insight into the adsorption and dissociation of water over different CuO(111) surfaces: the effect of surface structures, Applied Surface Science, 2016, 364: 758u2013768.Zhiping Chen, Lixia Ling,Baojun Wang*, Huiling Fan*, Ju Shangguan, Jie Mi. Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation. Applied Surface Science, 2016, 387: 483u2013490.Tian Duan, Riguang Zhang*, Lixia Ling,Baojun Wang*. Insights into the effect of Pt atomic ensemble on HCOOH oxidation over Pt-decorated Au bimetallic catalyst to maximize Pt utilization, Journal of Physical Chemistry C, 2016, 120(4): 2234u20132246.Riguang Zhang, Tian Duan,Baojun Wang?, Lixia Ling. Unraveling the role of support surface hydroxyls and its effect on the selectivity of C₂species over Rh/γ-Al₂O₃catalyst in syngas conversion: a theoretical study, Applied Surface Science, 2016, 379: 384u2013394.Lili Fan, Lixia Ling,Baojun Wang*, Riguang Zhang. The adsorption of mercury species and catalytic oxidation of Hg0 on the metal-loaded activated carbon, Applied Catalysis A: General, 2016, 520: 13u201323.Congbiao Chen, Qiang Wang, Riguang Zhang, Bo Hou*, Debao Li, Litao Jia,Baojun Wang. High coverage CO adsorption and dissociation on the Co(0001) and Co(100) surfaces from DFT and thermodynamics. Applied Catalysis A: General, 2016, 523: 209u2013220.Jianbing Wu, Guozhang Ma, Lixia Ling,Baojun Wang?. Grafting of hyperbranched polymer onto the nanosilica surface and their effect on the properties of UV-curable coatings, Polymer Bulletin, 2016, 73(3): 859u2013873.王寶俊?，章麗娜，凌麗霞，章日光. 煤分子結(jié)構(gòu)對(duì)煤層氣吸附與擴(kuò)散行為的影響, 化工學(xué)報(bào), 2016, 67(6): 2548u20132557.Lixia Ling, Maohong Fan?,Baojun Wang?, Riguang Zhang. Application of computational chemistry in understanding the mechanisms of mercury removal technologies: a review, Energy Environmental Science, 2015, 8: 3109u20133133Senpeng Zhao, Lixia Ling,Baojun Wang*, Riguang Zhang, Debao Li, Qiang Wang, Jiancheng Wang. Theoretic Insight into the Desulfurization Mechanism: Removal of H₂S by Ceria (110), Journal of Physical Chemistry C, 2015, 119: 7678u20137688.Riguang Zhang, Fu Liu, Xiaojun Zhao,Baojun Wang*, Lixia Ling. First-Principles Study about the Effect of Coverage on H₂Adsorption and Dissociation over a Rh(100) Surface, Journal of Physical Chemistry C, 2015, 119: 10355u201310364.Riguang Zhang, Tian Duan, Lixia Ling,Baojun Wang?. CH₄dehydrogenation on Cu(111), Cu@Cu(111), Rh@Cu(111) and RhCu(111) surfaces: A comparison studies of catalytic activity, Applied Surface Science, 2015, 341: 100u2013108.Riguang Zhang, Xiaoqiang Guo,Baojun Wang?, Lixia Ling. Insight into the effect of CuNi(111) and FeNi(111) surface structure and second metal composition on surface carbon elimination by O or OH: a comparison study with Ni(111) surface, Journal of Physical Chemistry C, 2015, 119: 14135u201314144.Xiaoqiang Guo, Hongyan Liu,Baojun Wang*,Qiang Wang, Riguang Zhang*. Insight into C + O(OH) reaction for carbon elimination on different types of CoNi(111) surfaces: a DFT study, RSC Advances, 2015, 5: 19970u201319982.Huayan Zheng, Riguang Zhang?, Zhong Li,Baojun Wang.Insight into the mechanism and possibility of ethanol formation from syngas on Cu(100) surface, Journal of Molecular Catalysis A: Chemical 2015, 404: 115u2013130.Riguang Zhang , Zhixue Liu, Lixia Ling,Baojun Wang?.The effect of anatase TiO₂surface structure on the behavior of ethanol adsorption and its initial dissociation step: A DFT study, Applied Surface Science, 2015, 353: 150u2013157.Cuimei Zhi, Qiang Wang,Baojun Wang?, Debao Li, Riguang Zhang. Insight into the mechanism of methane synthesis from syngas on a Ni(111) surface: a theoretical study，RSC Advances, 2015, 5: 66742u201366756.Lixia Ling, Senpeng Zhao, Peide Han,Baojun Wang*, Riguang Zhang, Maohong Fan. Toward predicting the mercury removal by chlorine on the ZnO surface, Chemical Engineering Journal, 2014, 244: 364u2013371.Hongyan Liu, Botao Teng, Maohong Fan*,Baojun Wang*, Yulong Zhang, H.Gordon Harris. CH₄dissociation on the perfect and defective MgO(001) supported Ni₄, Fuel, 2014, 123: 285u2013292.Jianbing Wu, Lixia Ling, Junbao Xie, Guozhang Ma,Baojun Wang*. Surface modification of nanosilica with 3-mercaptopropyl trimethoxysilane: Experimental and theoretical study on the surface interaction, Chemical Physics Letters, 2014, 591: 227u2013232.Riguang Zhang, Guiru Wang,Baojun Wang*. Insights into the mechanism of ethanol formation from syngas on Cu and an expanded prediction of improved Cu-based catalysts. Journal of Catalysis, 2013, 305: 238u2013255.Riguang Zhang, Hongyan Liu,Baojun Wang*, Lixia Ling. Insights into the Effect of Surface Hydroxyls on CO₂Hydrogenation over Pd/γ-Al2O3 Catalyst: A Computational Study. Applied Catalysis B: Environmental, 2012, 126: 108u2013120.

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