화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Korean Journal of Chemical Engineering, Vol.36, No.5, 643-649, May, 2019
DOI10.1007/s11814-019-0255-5  Export Citation
Room temperature CO2 fixation via cyclic carbonate synthesis over vanadium-MOF catalysts
Roshith Roshan Kuruppathparambil, Robin Babu, Hochan Jeong1, Yun Hee Jang1, †, Mi Hye Lee2, and Dae-Won Park†
  • Division of Chemical and Biomolecular Engineering, Pusan National University, Busan 46241, Korea
  • 1Department of Energy Systems Engineering, DGIST, Daegu 42988, Korea
  • 2Brain Korea 21 Center of Chemical Engineering, Pusan National University, Busan 46241, Korea
E-mail:,
Vanadium containing 3D MOF, MIL-47 displayed excellent synergistic catalysis with alkyl ammonium halides (TBAX) in the room temperature fixation of CO2. Theoretical intrinsic-reaction-coordinate calculations were performed at the level of M06/LACVP**++ implemented in Jaguar v8.5 software to ascertain the mechanistic pathways of catalysis. A homogeneous complex of vanadium, vanadium acetyl acetonato [VO(acac)2], was used as a model system to investigate the mechanism behind the synergistic activity of the MIL-47/TBAX, which indeed shows that the activation energy of the CO2 fixation is considerably lowered by about 30-35 kcal compared to the uncatalyzed reactions.
Keywords:DFT;MIL-47/TBAB;CO2;Epoxide;Cyclic Carbonate
  1. Mikkelsen M, Jorgensen M, Krebs FC, Energy Environ. Sci., 3, 43 (2010)
  2. Sakakura T, Choi JC, Yasuda H, Chem. Rev., 107(6), 2365 (2007)
  3. North M, Pasquale R, Young C, Green Chem., 12, 1514 (2010)
  4. Kielland N, Whiteoak CJ, Kleij AW, Adv. Synth. Catal., 355, 2115 (2013)
  5. Comerford JW, Ingram IDV, North M, Wu X, Green Chem., 17, 1966 (2015)
  6. Liu MS, Lan JW, Liang L, Sun JM, Arai M, J. Catal., 347, 138 (2017)
  7. Rintjema J, Kleij AW, ChemSusChem, 10, 1274 (2017)
  8. Comerford JW, North M, Wu X, Green Chem., 17, 1966 (2015)
  9. Decortes A, Belmonte MM, Benet-Buchholz J, Kleij AW, Chem. Commun., 46, 4580 (2010)
  10. Decortes A, Kleij AW, ChemCatChem, 3, 831 (2011)
  11. Salassa G, Coenen MJJ, Wezenberg SJ, Hendriksen BLM, Speller S, Elemans JAAW, Kleij AW, J. Am. Chem. Soc., 134(16), 7186 (2012)
  12. Whiteoak CJ, Kielland N, Laserna V, Escudero-Adan EC, Martin E, Kleij AW, J. Am. Chem. Soc., 135(4), 1228 (2013)
  13. He H, Perman JA, Zhu G, Ma S, Small, 12, 6309 (2016)
  14. Beyzavi MH, Stephenson CJ, Liu Y, Karagiaridi O, Hupp JT, Farha OK, Front. Energy Res., 2, 63 (2015)
  15. Kathalikkattil AC, Babu R, Tharun J, Roshan R, Park DW, Catal. Surv. Asia, 19, 223 (2015)
  16. Babu R, Kim SH, Kathalikkattil AC, Kuruppathparambil RR, Kim DW, Cho SJ, Park DW, Appl. Catal. A: Gen., 544, 126 (2017)
  17. Lescouet T, Chizallet C, Farrusseng D, ChemCatChem, 4, 1725 (2012)
  18. Zalomaeva OV, Chibiryaev AM, Kovalenko KA, Kholdeeva OA, Balzhinimaev BS, Fedin VP, J. Catal., 298, 179 (2013)
  19. Kim SN, Kim J, Kim HY, Cho HY, Ahn WS, Catal. Today, 204, 85 (2013)
  20. Babu R, Roshan R, Kathalikkattil AC, Kim DW, Park DW, ACS Appl. Mater. Interfaces, 8, 33723 (2016)
  21. Babu R, Roshan R, Gim Y, Jang YH, Kurisingal JF, Kim DW, Park DW, J. Mater. Chem. A, 5, 15961 (2017)
  22. Yang LL, Yu L, Diao GQ, Sun M, Cheng G, Chen SY, J. Mol. Catal. A-Chem., 392, 278 (2014)
  23. Tharun J, Mathai G, Kathalikkattil AC, Roshan R, Won YS, Cho SJ, Chang JS, Park DW, ChemPlusChem, 80, 715 (2015)
  24. Kathalikkattil AC, Park DW, J. Nanosci. Nanotechnol., 13, 2230 (2013)
  25. Kathalikkattil AC, Kim DW, Tharun J, Soek HG, Roshan R, Park DW, Green Chem., 16, 1607 (2014)
  26. Kathalikkattil AC, Roshan R, Tharun J, Soek HG, Ryu HS, Park DW, ChemCatChem, 6, 284 (2014)
  27. Ren Y, Shi Y, Chen J, Yang S, Qi C, Jiang H, RSC Adv., 3, 2167 (2013)
  28. Ren Y, Cheng X, Yang S, Qi C, Jiang H, Mao Q, Dalton Trans., 42, 9930 (2013)
  29. Babu R, Kathalikkattil AC, Roshan R, Tharun J, Kim DW, Park DW, Green Chem., 18, 232 (2016)
  30. Kathalikkattil AC, Roshan R, Tharun J, Babu R, Jeong GS, Kim DW, Choe SJ, Park DW, Chem. Commun., 52, 280 (2016)
  31. Miralda CM, Macias EE, Zhu M, Ratnasamy P, Carreon MA, ACS Catal., 2, 180 (2012)
  32. Jose T, Hwang Y, Kim DW, Kim MI, Park DW, Catal. Today, 245, 61 (2015)
  33. Zhu M, Srinivas D, Bhogeshwararao S, Ratnasamy P, Carreon MA, Catal. Commun., 32, 36 (2013)
  34. Kuruppathparambil RR, Jose T, Babu R, Hwang GY, Kathalikkattil AC, Kim DW, Park DW, Appl. Catal. B: Environ., 182, 562 (2016)
  35. Yang LL, Yu L, Diao GQ, Sun M, Cheng G, Chen SY, J. Mol. Catal. A-Chem., 392, 278 (2014)
  36. Tharun J, Bhin KM, Roshan R, Kim DW, Kathalikkattil AC, Babu R, Ahn HY, Won YS, Park DW, Green Chem., 18, 2479 (2016)
  37. Martinez J, Castro-Osma JA, Earlam A, Alonso-Moreno C, Otero A, Lara-Sanchez A, North M, Rodriguez-Dieguez A, Chem.-Eur. J., 21, 9850 (2015)
  38. Phan A, Czaja AU, Gandara F, Knobler CB, Yaghi OM, Inorg. Chem., 50(16), 7388 (2011)
  39. Leus K, Muylaert I, Vandichel M, Marin GB, Waroquier M, Van Speybroeck V, Van der Voort P, Chem. Commun., 46, 5085 (2010)
  40. Leus K, Vandichel M, Liu YY, Muylaert I, Musschoot J, Pyl S, Vrielinck H, Callens F, Marin GB, Detavernier C, Wiper PV, Khimyak YZ, Waroquier M, Van Speybroeck V, Van der Voort P, J. Catal., 285(1), 196 (2012)
  41. Coletti A, Whiteoak CJ, Conte V, Kleij AW, ChemCatChem, 4, 1190 (2012)
  42. Gao WY, Chen Y, Niu Y, Williams K, Cash L, Perez PJ, Wojtas L, Cai J, Chen YS, Ma S, Angew. Chem.-Int. Edit., 53, 2615 (2014)
  43. Gao WY, Wojtas L, Ma S, Chem. Commun., 50, 5316 (2014)
  44. Bok T, Nohand EK, Lee BY, Bull. Korean Chem. Soc., 27, 1171 (2006)
  45. Sun H, Zhang DJ, J. Phys. Chem. A, 111(32), 8036 (2007)
  46. Choi GG, Kurisingal JF, Chung YCG, Park DW, Korean J. Chem. Eng., 35(6), 1373 (2018)
  47. Yue CT, Su D, Zhang X, Wu W, Xiao LF, Catal. Lett., 144(7), 1313 (2014)
  48. Zhang XH, Zhao N, Wei W, Sun YH, Catal. Today, 115(1-4), 102 (2006)
  49. Wang L, Jin XF, Li P, Zhang JL, He HY, Zhang SJ, Ind. Eng. Chem. Res., 53(20), 8426 (2014)
  50. Ma J, Liu J, Zhang Z, Han B, Green Chem., 14, 2410 (2012)
  51. Foltran S, Mereau R, Tassaing T, Catal. Sci. Technol., 4, 1585 (2014)
  52. Leus K, Couck S, Vandichel M, Vanhaelewyn G, Liu YY, et al., Phys. Chem. Chem. Phys., 14, 15562 (2012)
  53. Hay PJ, Wadt WR, J. Chem. Phys., 82, 299 (1985)
  54. Bochevarov AD, Harder E, Hughes TF, Greenwood JR, Braden DA, Philipp DM, Rinaldo D, Halls MD, Zhang J, Friesner RA, Int. J. Quant. Chem., 113, 2110 (2013)
  55. Greeley BH, Russo TV, Mainz DT, Friesner RA, Langlois JM, Goddard WA, Donnelly RE, Ringnalda MN, J. Chem. Phys., 101(5), 4028 (1994)
  56. Ku J, Song S, Park SH, Lee K, Suh H, Lansac Y, Jang YH, J. Phys. Chem. C, 119, 14063 (2015)
  57. Leus K, Muylaert I, Vandichel M, Mazin GB, Waroguier M, Van Speybroeck A, van der Voort P, Chem. Commun., 46, 5085 (2016)