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成果及论文

一、主持和主要参与的研究项目

  1. 国家自然科学基金委员会面上项目“高价过渡金属取代的Keggin型多酸电子性质与反应机理的理论研究”（主持，2014/01-2017/12）

  2. 吉林省科技厅项目“缺位和饱和Keggin型多酸负载金属单原子催化烯烃选择性还原氮氧化物反应机制研究”（主持，2022/07-2025/07）

  3. 中国博士后科学基金会项目“四硫富瓦烯基多态二阶非线性光学分子开关的理论研究” （主持，2013/09-2014/11）

  4. 吉林省科技厅项目“大型仪器后补助平台项目”（主持，2018/01-2019/01）

  5. 国家自然科学基金委员会重点项目“落叶松剩余物三大组分高效转化与利用基础”（主要参与，2022/01-2026/12）

  6. 国家自然科学基金委员会面上项目“金属碳硼烷体系化学键特征和非线性光学性质的理论研究”（主要参与，2012/01-2015/12）

  7. 国家自然科学基金委员会面上项目“Dawson型多酸化合物手性形成的理论研究”（主要参与，2011/01-2013/12）

  8. 国家自然科学基金委员会面上项目“酸基化合物NLO特性的可逆氧化还原开关效应”（主要参与，2010/01-2012/12）

  9. 国家自然科学基金委员会面上项目“开壳层有机/配合物分子NLO性质的理论研究”（主要参与，2009/01-2011/12）

 

二、发表论文

  1. Bao, N. Z., & Liu, C. G. (2024). Utilization of Papermaking Black Liquor as Liquid Phase for Hydrothermal Carbonization of Corn Stalks: The Unique Role of Alkali for Production of Hydrochar. Journal of Analytical and Applied Pyrolysis, 106732.（SCIIF:5.8 二区）

  2. Chu, Y. J., Zhu, C. Y., Liu, C. G., Geng, Y., Su, Z. M., & Zhang, M. (2024). Carbon–metal versus metal–metal synergistic mechanism of ethylene electro-oxidation via electrolysis of water on TM 2 N 6 sites in graphene. Chemical Science, 15(34), 13976-13986.（SCIIF:7.6 一区Top）

  3. Liu, C., Wang, D., Yang, B. T., Jiang, S., Sun, G., Qiu, Y. Q., & Liu, C. G. (2024). Selective reduction of CO2 to ethanol over Si/Cu (1 1 1) surface: An insights from the first-principles calculations. Computational and Theoretical Chemistry, 1239, 114781.（SCIIF:3.0 三区）

  4. Ma, Y. Y., Lu, Z. L., **ng, Y. Z., Zheng, W. S., & Liu, C. G. (2024). A fresh perspective on dissociation mechanism of cellulose in DMAc/LiCl system based on Li bond theory. International Journal of Biological Macromolecules, 268, 131729.（SCIIF:7.7 一区Top）

  5. Chu, Y. J., Zhu, C. Y., Zuo, X. Y., Liu, C. G., Geng, Y., Su, Z. M., & Zhang, M. (2024). Dispersed Cu (Ni, Co) in MN3 moiety on graphene as active site via electrolytic water towards electro-epoxidation of ethylene. Applied Surface Science, 652, 159362.（SCIIF:6.3 二区Top）

  6. Cui, X. J., Qiu, Y. Q., Wang, H. Q., & Liu, C. G. (2024). Direct coupling of two inert CO 2 molecules to form a C–C bond on the Cu 0 atomic interfaces of the nitrogen-doped graphene-supported Cu 4 cluster. Inorganic Chemistry Frontiers, 11(1), 85-97.（SCIIF:6.1 一区）

  7. Wang, D., Qin, R. C., Qiu, Y. Q., & Liu, C. G. (2023). The first-principles calculation to predict electroreduction of CO2 to ethanol over Al/Cu (111) bimetallic catalyst. Molecular Catalysis, 547, 113340.（SCIIF:3.9 二区）

  8. Li, Z., Yi, X., Wang, Q., Li, Y., Li, D., Palkovits, R., Anna,K,B.,Liu,C.G.& Wang, X. (2023). Selective Production of Glycolic Acid from Cellulose Promoted by Acidic/Redox Polyoxometalates via Oxidative Hydrolysis. ACS Catalysis, 13(7), 4575-4586.（SCIIF:12.9 一区Top）

  9. Qin, R. C., Ma, Y. Y., Wang, D., Bao, N. Z., & Liu, C. G. (2023). Preparation of Cellulose Nanofibers from Corn Stalks by Fenton Reaction: A New Insight into the Mechanism by an Experimental and Theoretical Study. Journal of Agricultural and Food Chemistry, 71(4), 1907-1920.（SCIIF:6.1 一区Top）

  10. Lin, C. H., Qin, R. C., Cao, N., Wang, D., & Liu, C. G. (2022). Synergistic Effects of Keggin-Type Phosphotungstic Acid-Supported Single-Atom Catalysts in a Fast NH3-SCR Reaction. Inorganic Chemistry, 61(48), 19156-19171. （SCIIF:4.6 二区Top）

  11. Wang, Y., Qin, R. C., Wang, D., & Liu, C. G. (2022). Reduction of N 2 to NH 3 catalyzed by a Keggin-type polyoxometalate-supported dual-atom catalyst. Inorganic Chemistry Frontiers, 9(5), 845-858.（SCIIF:7.0 一区Top）

  12. Cao, N., Zhang, N., Qiu, Y. Q., & Liu, C. G. (2022). Electroreduction of N 2 to NH 3 catalyzed by a Mn/Re (111) single-atom alloy catalyst with high activity and selectivity: a new insight from a first-principles study. Catalysis Science & Technology, 12(12), 4074-4085.（SCIIF:5.0 二区）

  13. Zhao, G. C., Qiu, Y. Q., & Liu, C. G. (2021). A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys. Applied Catalysis A: General, 610, 117948.（SCIIF:5.5 二区）

  14. Lin, C. H., Sun, Z. Y., & Liu, C. G. (2021). Mars–van Krevelen mechanism for CO oxidation on the polyoxometalates-supported Rh single-atom catalysts: An insight from density functional theory calculations. Molecular Catalysis, 512, 111761.（SCIIF:4.6 二区）

  15. Lu, M., Zhang, M., Liu, C. G., Liu, J., Shang, L. J., Wang, M., ... & Lan, Y. Q. (2021). Stable Dioxin‐Linked Metallophthalocyanine Covalent Organic Frameworks (COFs) as Photo‐Coupled Electrocatalysts for CO2 Reduction. Angewandte Chemie, 133(9), 4914-4921.（SCIIF:16.6 一区Top）

  16. Wang, J. S., Zhao, G. C., Qiu, Y. Q., & Liu, C. G. (2020). Strong Boron–Carbon Bonding Interaction Drives CO2 Reduction to Ethanol over the Boron-Doped Cu (111) Surface: An Insight from the First-Principles Calculations. The Journal of Physical Chemistry C, 125(1), 572-582.（SCIIF:3.7二区Top）

  17. Zhao, G. C., & Liu, C. G. (2020). Twisted chromophore assist to tetrathiafulvalene-spiropyran hybrid driving four-state molecular switch. Computational and Theoretical Chemistry, 1186, 112915.（SCIIF:2.8 四区）

  18. Zhao, G. C., Wang, J. S., Qiu, Y. Q., & Liu, C. G. (2020). Ensemble effect of heterogeneous Cu atoms promoting water-gas shift reaction. Molecular Catalysis, 493, 111046.（SCIIF:4.6 二区）

  19. Wang, Y., & Liu, C. G. (2020). The use of main-group elements to mimic catalytic behavior of transition metals I: reduction of dinitrogen to ammonia catalyzed by bis (Lewis base) borylenium diradicals. Physical Chemistry Chemical Physics, 22(48), 28423-28433.（SCIIF:3.3 二区Top）

  20. Zhang, L. L., Sun, M. J., & Liu, C. G. (2019). CO oxidation on the phosphotungstic acid supported Rh single–atom catalysts via Rh–assisted Mans–van Krevelen mechanism. Molecular Catalysis, 462, 37-45.（SCIIF:4.6 二区）

  21. Chu, Y. J., Chen, X. M., & Liu, C. G. (2019). Computational study on epoxidation of propylene by dioxygen using the silanol-functionalized polyoxometalate-supported osmium oxide catalyst. Inorganic Chemistry Frontiers, 6(12), 3482-3492.（SCIIF:7.0 一区Top）

  22. Liu, C. G., Chu, Y. J., Zhang, L. L., Sun, C., & Shi, J. Y. (2019). Reduction of N2O by H2 Catalyzed by Keggin–Type Phosphotungstic Acid Supported Single-Atom Catalysts: An Insight from Density Functional Theory Calculations. Environmental Science & Technology, 53(21), 12893-12903.（SCIIF:11.4 一区Top）

  23. Wang, Y., Chen, X. M., Zhang, L. L., & Liu, C. G. (2019). Jahn–Teller distorted effects to promote nitrogen reduction over Keggin-type phosphotungstic acid catalysts: insight from density functional theory calculations. Inorganic Chemistry, 58(12), 7852-7862.（SCIIF:4.6 二区Top）

  24. Liu, C. G., Sun, C., Jiang, M. X., Zhang, L. L., & Sun, M. J. (2019). Calculations of NO reduction with CO over a Cu 1/PMA single-atom catalyst: A study of surface oxygen species, active sites, and the reaction mechanism. Physical Chemistry Chemical Physics, 21(19), 9975-9986.（SCIIF:3.3 二区Top）

  25. Liu, C. G., Zhang, L. L., & Chen, X. M. (2019). CO oxidation over the polyoxometalate-supported single-atom catalysts M 1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM=[PW 12 O 40] 3–): a computational study on the activation of surface oxygen species. Dalton Transactions, 48(18), 6228-6235.（SCIIF:4.0 二区）

  26. Zhang, L. L., Chen, X. M., & Liu, C. G. (2019). Reduction of N2O by CO via Mans–van Krevelen Mechanism over Phosphotungstic Acid Supported Single-Atom Catalysts: A Density Functional Theory Study. Inorganic Chemistry, 58(8), 5221-5229.（SCIIF:4.6 二区Top）

  27. Liu, C. G., Jiang, M. X., & Su, Z. M. (2017). Computational study on M1/POM single-atom catalysts (M= Cu, Zn, Ag, and Au; POM=[PW12O40] 3–): metal–support interactions and catalytic cycle for alkene epoxidation. Inorganic Chemistry, 56(17), 10496-10504. (SCIIF:4.6 二区TOP)

  28. Jiang, M. X., & Liu, C. G. (2017). Reduction of NO to N2O catalyzed by a Mn-Substituted Keggin-Type polyoxometalate: A density functional theory study. The Journal of Physical Chemistry C, 121(23), 12735-12744. (SCIIF:3.7 二区TOP)

  29. Jiang, M. X., & Liu, C. G. (2017). New insight into the catalytic cycle about epoxidation of alkenes by N2O over a Mn–substituted Keggin-type polyoxometalate. Journal of Molecular Graphics and Modelling, 73, 8-17. (SCIIF:2.9 四区)

  30. Yin, Y., Jiang, M., & Liu, C. G. (2018). DFT study of POM-supported single atom catalyst (M 1/POM, M= Ni, Pd, Pt, Cu, Ag, Au, POM=[PW 12 O 40] 3-) for activation of nitrogen molecules. Acta Phys.-Chim. Sin, 34(3), 270-277.

  31. Liu, C. G., Zheng, T., Liu, S., & Zhang, H. Y. (2016). Photodegradation of malachite green dye catalyzed by Keggin-type polyoxometalates under visible-light irradiation: Transition metal substituted effects. Journal of Molecular Structure, 1110, 44-52.(SCIIF:3.8 四区)

  32. Guan, X. H., Wang, D., Wang, Q., Chi, M. S., & Liu, C. G. (2016). Estimation of various chemical bond dissociation enthalpies of large-sized kerogen molecules using DFT methods. Molecular Physics, 114(11), 1705-1755.(SCIIF:1.7 四区)

  33. Liu, C. G., Liu, S., & Zheng, T. (2015). Computational Study of Metal–Dinitrogen Keggin-Type Polyoxometalate Complexes [PW11O39MIIN2)] 5–(M= Ru, Os, Re, Ir): Bonding Nature and Dinitrogen Splitting. Inorganic Chemistry, 54(16), 7929-7935.  (SCIIF:4.6 二区TOP)

  34. Guan, X. H., Liu, Y., Wang, D., Wang, Q., Chi, M. S., Liu, S., & Liu, C. G. (2015). Three-dimensional structure of a huadian oil shale kerogen model: An experimental and theoretical study. Energy & Fuels, 29(7), 4122-4136.  (SCIIF:5.3二区TOP)

  35. Liu, C. G., Gao, M. L., Liu, S., & Zhang, D. F. (2015). Tetrathiafulvalene derivatives as cation sensor: density functional theory investigation of the hyper-Rayleigh scattering first hyperpolarizability. RSC Advances, 5(53), 42311-42321.  (SCIIF:3.9 三区)

  36. Liu, C. G., Zhang, D., Gao, M., & Liu, S. (2015). DFT studies on second-order nonlinear optical properties of a series of axially substituted bis (salicylaldiminato) zinc (II) Schiff-base complexes. Chemical Research in Chinese Universities, 31(4), 597-602.  (SCIIF:3.1 四区)

  37. Liu, C. G., Gao, M. L., & Wu, Z. J. (2014). Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid. Rsc Advances, 4(72), 38300-38309.  (SCIIF:3.9 三区)

  38. Liu, C. G. (2014). Redox and photoisomerisation switching the second-order nonlinear optical properties of a tetrathiafulvalene derivative across ten stable states: a DFT study. Molecular Physics, 112(2), 199-205.  (SCIIF:1.7 三区)

  39. Liu, C. G., Zhang, D. F., Gao, M. L., & Sun, X. H. (2014). Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin. Computational and Theoretical Chemistry, 1027, 26-32.  (SCIIF:2.8 四区)

  40. Liu, C. G., & Guan, X. H. (2013). Computational study on redox-switchable second-order nonlinear optical properties of totally inorganic Keggin-type polyoxometalate complexes. The Journal of Physical Chemistry C, 117(15), 7776-7783.  (SCIIF:3.7 二区TOP)

  41. Liu, C. G. (2013). Quantum chemical studies on a series of transition metal carbon dioxide complexes: Metal–carbon bonding and electronic structures. Molecular Physics, 111(2), 259-267. (SCIIF:1.7 三区)

  42. Liu, C. G., & Guan, X. H. (2013). Electronic and bonding properties of mono-ruthenium-substituted Keggin-type polyoxometalates: a theoretical study of [{PW11O39} RuII/III (L)] n−(L= dimethyl sulfoxide (DMSO), water, pyridine, and ammonia) and [{GeW11O39} RuII (DMSO) 3 (H2O)] 6−. Molecular Physics, 111(24), 3733-3740.  (SCIIF:1.7 三区)

  43. Liu, C. G., & Guan, X. H. (2012). Redox and photoisomerization switching of the second-order optical nonlinearity of a tetrathiafulvalene derivative of spiropyran across five states: A DFT study. Physical Chemistry Chemical Physics, 14(15), 5297-5306.  (SCIIF:3.3 二区)

  44. Liu, C. G., Guan, X. H., & Su, Z. M. (2012). DFT STUDIES ON ELECTRONIC STRUCTURES AND THIRD-ORDER NONLINEAR OPTICAL PROPERTIES OF A SERIES OF Pt–Pt BOND-CONTAINING METAL COMPLEXES. Journal of Theoretical and Computational Chemistry, 11(02), 403-419. (SCIIF:2.4 四区)

  45. Liu, C. G., Guan, X., & Su, Z. (2012). Theoretical studies on phosphoraniminato derivatives of Keggin-type polyoxometalates [PW 11 O 39 {MV NPPh 3}] 3−(M= Fe, Ru): Electronic structures and bonding features. Science China Chemistry, 55, 1910-1915. (SCIIF:9.6 四区)

  46. Liu, C. G., (2014) Electronic structures and second-order nonlinear optical properties of a series of functionalized Sc3N@Ih–C80 derivatives. Computational and Theoretical Chemistry, 996, 51–56. (SCIIF:2.8 四区)

  47. Liu, C. G., Su, Z. M., Guan, X. H., & Muhammad, S. (2011). Redox and photoisomerization switching the second-order nonlinear optical properties of a tetrathiafulvalene derivative across six states: a DFT study. The Journal of Physical Chemistry C, 115(48), 23946-23954.（SCIIF=4.2 二区TOP）

  48. Liu, C. G., Guan, X. H., & Su, Z.M. (2011). Computational Study on Redox-Switchable 2D Second-Order Nonlinear Optical Properties of Push−Pull Mono-tetrathiafulvalene-Bis(Salicylaldiminato) Zn(II) Schiff Base Complexes. The Journal of Physical Chemistry C, 115(13), 6024–6032.（SCIIF=4.2 二区TOP）

  49. Liu, C. G., Guan, W., Yan, L. K., & Su, Z. M. (2011). Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features. Dalton Transactions, 40(12), 2967-2974.（SCIIF=4.5 二区）

  50. Liu, C. G., Guan, W., Yan, L. K., & Su, Z. M. (2011). Bonding Interactions between Nitrous Oxide (N2O) and Mono‐Ruthenium Substituted Keggin‐Type Polyoxometalates: Electronic Structures of Ruthenium/N2O Adducts. （SCIIF=2.5 三区）

  51. LIU, C. G. (2011). Electronic Structures and Second-Order Nonlinear Optical Properties of a Series of Pt―Pt Bond-Containing Metal Complexes. Acta Physico-Chimica Sinica, 27(7), 1661-1665. （SCIIF=6.8 四区）

  52. Liu, C. G., Guan, X. H., & Su, Z. M. (2011). TDDFT study on the second-order nonlinear optical properties of a series of mono-and di-nuclear [60] fullerene complexes. Computational and Theoretical Chemistry, 963(1), 98-103. （SCIIF=2.8 四区）

  53. Liu, C. G. (2011). Quantum chemical studies on Re–Re quadruple-bonded Keggin-type polyoxometalate ([(PW11O39) 2] 8−): Bonding feature and electron spectrum. Molecular Physics, 109(14), 1851-1857.（SCIIF=1.9 三区）

  54. Liu, C. G., & Guan, X. H. (2011). Theoretical studies on the second-order nonlinear optical properties of donor–acceptor-substituted hexaphyrins (1.1. 1.1. 1.1) and their redox-switchability. Molecular Physics, 109(22), 2625-2632.（SCIIF=1.9 三区）

  55. Liu, C. G., Guan, W., Song, P., Su, Z. M., Yao, C., & Wang, E. B. (2009). Second-order nonlinear optical properties of trisubstituted Keggin and Wells− Dawson polyoxometalates: Density functional theory investigation of the Inorganic donor-conjugated bridge− acceptor structure. Inorganic chemistry, 48(17), 8115-8119.（SCIIF=5.4 二区TOP）

  56. Liu, C. G., Guan, W., Song, P., Yan, L. K., & Su, Z. M. (2009). Redox-switchable second-order nonlinear optical responses of Push−pull Mono Tetrathiafulvalene-Metalloporphyrins. Inorganic chemistry, 48(14), 6548-6554.（SCIIF=5.4 二区TOP）

  57. Liu, C. G., Su, Z. M., Guan, W., & Yan, L. K. (2009). Quantum Chemical Studies on High-Valent Metal Nitrido Derivatives of Keggin-Type Polyoxometalates ([PW11O39 {MVIN}] 4−(M= Ru, Os, Re)): MVI− N Bonding and Electronic Structures. Inorganic chemistry, 48(2), 541-548.（SCIIF=5.4 二区TOP）

  58. Liu, C. G., Guan, W., Song, P., Su, Z. M., Yao, C., & Wang, E. B. (2009). Second-order nonlinear optical properties of trisubstituted Keggin and Wells− Dawson polyoxometalates: Density functional theory investigation of the Inorganic donor-conjugated bridge− acceptor structure. Inorganic chemistry, 48(17), 8115-8119.（SCIIF=4.6 二区TOP）

  59. Liu, C. G., Guan, W., Yan, L. K., Song, P., & Su, Z. M. (2009). Theoretical studies on nitrido ruthenium (VI) porphyrin and high valent ruthenium nitrido derivatives of Keggin typical polyoxometalate ([PW 11 O 39 {Ru VI N}] 4−): electronic structures and bonding features. Dalton Transactions, (31), 6208-6213.（SCIIF=4.0 二区）

  60. Liu, C. G., Qiu, Y. Q., Su, Z. M., Yang, G. C., & Sun, S. L. (2008). Computational study on second-order nonlinear response of a series of two-dimensional carbazole-cored chromophores. The Journal of Physical Chemistry C, 112(17), 7021-7028.（SCIIF=3.7 二区TOP）

  61. Liu, C. G., Qiu, Y. Q., Sun, S. L., Li, N., Yang, G. C., & Su, Z. M. (2007). DFT Studies on second-order nonlinear optical properties of mono (Salicylaldiminato) Nickel (II) polyenyl Schiff base metal complexes. Chemical physics letters, 443(1-3), 163-168.（SCIIF=2.8 四区）

  62. Liu, C. G., Qiu, Y. Q., Sun, S. L., Chen, H., Li, N., & Su, Z. M. (2006). DFT study on second-order nonlinear optical properties of a series of mono Schiff-base M (II)(M= Ni, Pd, Pt) complexes. Chemical physics letters, 429(4-6), 570-574.（SCIIF=2.8 四区）

 

三、发明专利

  1. 刘春光,刘爽,郑婷. 以Keggin型杂多化合物H3PW12O40为催化剂降解有机污染物十溴二苯醚的均相催化工艺.（CN105288929A）

  2. 刘春光,张超善,张誉腾等. 一种利用NiCu合金负载型催化剂在温和条件下将甘油转化成乳酸的工艺. (CN108654667A)

  3. 刘春光,秦瑞程,刘春阳等. 一种利用玉米秸秆制备环保型有机钙镁盐融雪剂的方法. （CN113201310A）

  4. 刘春光,秦瑞程,刘春阳等. 一种以玉米秸秆为原料制备微纳米纤维素纤维的方法. （CN115012052A）

  5. 刘春光,鲍南柱,秦瑞程等. 一种利用玉米秸秆和造纸黑液制备生物炭和有机肥的方法. （CN116177527A）

  6. 刘春光,秦瑞程,马艺荧. 一种以玉米秸秆为原料制备无胶人造板的方法.（CN116214644A）

  7. 刘春光,马艺荧,秦瑞程等. 一种以玉米秸秆为原料的生物塑料薄膜及其制备方法. （CN116218013A）