Effect of water on carbonation of mineral aerosol surface models of kaolinite: a density functional theory study

Environmental Earth Sciences

Volumn 73, Issue 11, 2015, Pages 7053-7060

  Xie, Heping ^a   Jiang, Wen ^a   Xue, Ying ^a   Hou, Zhengmeng ^a   Wang, Yufei ^a   Wu, Dinglu ^a   Liu, Tao ^a   Wang, Jinlong ^a   Tang, Liang ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Carbonation; Density functional theory (DFT); Effect of water; Mineral aerosol; Reaction mechanisms

Indexed keywords

AEROSOLS; ATMOSPHERIC CHEMISTRY; CARBON DIOXIDE; CARBONATION; KAOLINITE; MINERALS;

CARBON DIOXIDE CAPTURE; DENSITY FUNCTIONAL THEORY METHODS; DENSITY FUNCTIONAL THEORY STUDIES; EFFECT OF WATER; INTERFACIAL PHENOMENA; INTERFACIAL REACTIVITY; MINERAL AEROSOLS; REACTION MECHANISM;

DENSITY FUNCTIONAL THEORY;

EID: 84937761522     PISSN: 18666280     EISSN: 18666299     Source Type: Journal    
DOI: 10.1007/s12665-015-4404-9     Document Type: Article

References (59)

1. Allen JP, Parker SC, Price DW (2009) Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces. J Phys Chem C 113:8320–8328
2. 2 storage in geological media: role, means, status and barriers to deployment. Prog Environ Combust Sci 34:254–273
3. 2 underground storage. Environ Earth Sci. doi:10.1007/s12665-015-4157-5
4. 3: a quantum chemical study. J Phys Chem A 114:2350–2356
5. 3. J Phys Chem B 110:12005–12016
6. Baltrusaitis J, Schuttlefield J, Zeitler E, Jensen J, Grassian (2007) Surface reactions of carbon dioxide at the adsorbed water-oxide interface. V J Phys Chem C 111(40):14870–14880
7. Beck AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648
8. Bian HS, Zender CS (2003) Mineral dust and global tropospheric chemistry: relative roles of photolysis and heterogeneous uptake. J Geophys Res Atmos 108:4672
9. Bish DL (1993) Rietveld refinement of the kaolinite structure. Clays Clay Miner 41:738
10. Brown CJ, Poiencot BK, Hudyma N, Albright B, Esposito RA (2014) An assessment of geologic sequestration potential in the panhandle of Florida USA. Environ Earth Sci 71(2):793–806
11. 3. J Catal 226:410–421
12. 2 capture from warm syngas. Ind Eng Chem Res 51(41):13473–13481
13. 2-ECBM projects. Energy 30(10):1931–1952
14. El-Sayed K, Heiba ZK, Abdel-Rahman (1990) Crystal structure analysis and refinement of Kalabsha kaolinite (Al2Si2O5(OH)4). A M Cryst Res Technol 25:305–312
15. 2 capture and storage. Chem Eng Sci 100:332–341
16. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski V G, Montgomery JA, Jr T, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniel A D, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammir, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head GordonM, Replogle ES, Pople J (2005) A Gaussian 03, Revision D.01, Gaussian, Inc., Pittsburgh
17. Funk Andreas, Trettin HF, Reinhard (2013) DFT Study on the Effect of Water on the Carbonation of Portlandite. Ind Eng Chem Res 52:2169–2173
18. 3 (001) surface. Surf Sci 609:140–146
19. Giammar DE, Bruant RG, Peters CA Jr (2005) Forsterite dissolution and magnesite precipitation at conditions relevant for deep saline aquifer storage and sequestration of carbon dioxide. Chem Geol 217:257–276
20. Gonzalez C, Schlegel HB (1989) An improved algorithm for reaction path following. J Chem Phys 90:2154
21. Gonzalez C, Schlegel HB (1990) Reaction path following in mass-weighted internal coordinates. J Phys Chem 94:5523–5527
22. Hehre WJ, Ditchfield R, Pople JA (1972) Self—consistent molecular orbital methods. XII. Further extensions of gaussian—type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 56:2257–2261
23. Hornebecq V, Knöfel C, Boulet P, Kuchta B, Llewellyn PL (2011) Adsorption of carbon dioxide on mesoporous zirconia: microcalorimetric measurements, adsorption isotherm modeling, and density functional theory calculations. J Phys Chem C 115:10097–10103
24. Hou ZM, Gou Y, Taron J, Gorke UJ, Kolditz O (2012) Thermo-hydro-mechanical modeling of carbon dioxide injection for enhanced gas-recovery (CO2-EGR): a benchmarking study for code comparison Environ. Earth Sci 67(2):549–561
25. Hu HX, Li XC, Fang ZM, Wei N, Li QS (2010) Small-molecule gas sorption and diffusion in coal: molecular simulation. Energy 35:2939–2944
26. Hur TB, Baltrus JP, Howard BH, Harbert WP, Romanov VN (2013) Carbonate formation in Wyomingmontmorillonite under high pressure carbon dioxide. Int J Greenh Gas Control 13:149–155
27. 2 adsorption. Langmuir 24(15):7963–7969
28. Kvamme B, Kuznetsova T, Kivelæ PH (2012) Adsorption of water and carbon dioxide on hematite and consequences for possible hydrate formation. Phys Chem Chem Phys 14:4410–4424
29. 2 carbonation with Mg-rich minerals. J Phys Chem A 115:7638–7644
30. Lackner KS (2002) Carbonate chemistry for sequestering fossil carbon. Annu Rev Energy Environ 27(1):193–232
31. Lackner KS, Wendt CH, Butt DP, Joyce EL, Sharp DH (1995) Carbon dioxide disposal in carbonate minerals. Energy 20(11):1153–1170
32. 2 in mineral substrates. Energy Convers Manag 38:S259–S264
33. 2-AGES project and its application in China. Environ Earth Sci. doi:10.1007/s12665-015-4249-2
34. 2 injection—brine extraction process in a low-medium temperature reservoir system. Environ Earth Sci. doi:10.1007/s12665-015-4086-3
35. McGrail BP, Schaef HT, Ho AM, Chien YJ, Dooley JJ, Davidson CL (2006) Potential for Carbon Dioxide Sequestration in Flood Basalts. J Geophys Res Solid Earth 111(B12):201
36. + and water on the adsorption of formamide on kaolinite surfaces. J Phys Chem C 116:23992–24005
37. Mikkelsen M, Jorgensen M, Krebs FC (2010) Theteraton challenge. A review of fixation and transformation of carbon dioxide. Energy Environ Sci 3(1):43–81
38. 2 storage: a case study in the North German sedimentary basin. Environ Earth Sci. 70(8):3661–3673
39. 3−CaO solar thermochemical cycle. Chem Eng J 129(1–3):75–83
40. 2. J Pet Sci Eng 109:364–392
41. 3 surfaces: a DFT study. Langmuir 24:12410–12419
42. Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, Oxford
43. 2 complexes formed between two extra framework cations. J Phys Chem C 113:2928–2935
44. Fang Qinhua, Huang Shiping, Wang Wenchuan (2005) Intercalation of dimethyl sulphoxide in kaolinite: molecular dynamics simulation study. Chemical Phsics Letters 411:233–237
45. 2 at low temperature. Ind Eng Chem Res 38(4):1316–1322
46. 2 capture by accelerated carbonation of alkaline wastes: a review on its principles and applications. Aerosol Air Qual Res 12:770–791
47. 2 rutile (110): a dispersion corrected DFT study. J Chem Phys 137(7):74704
48. 2 on model surfaces of cesium oxides determined from first principles. J Phys Chem B 108:16798–16805
49. 2 in water solution: insight from the cluster-continuum model calculations. J Comput Chem 34(5):372–378
50. 2 with transition metal surfaces. J Phys Chem C 111:16934–16940
51. 2O (111) surface: first-principles study. Int J Quantum Chem 112(12):2532–2540
52. 2 storage and climate change (in Chinese). Sci Technol Rev 28(18):3
53. Xie HP (2010b) Developing low-carbon technology and promoting green economy (in Chinese). Energy China 32(9):5–10
54. 2: a new CCU method (in Chinese). Energy China 34(10):15–18
55. 2 emissions (in Chinese). Sichuan Univ Eng Sci 44(4):1–5
56. 2 and recovery of soluble potassium using earth-abundant potassium feldspar. Chin Sci Bull 58(1):128–132
57. Yang ZZ, He LN, Gao J, Liu AH, Yu B (2012) Carbon dioxide utilization with C-N bond formation: carbon dioxide capture and subsequent conversion. Energy Environ Sci 5:6602–6639
58. 3 surface. J Phys Chem C 116:7817–7825
59. 2 capture in Mg-MOF-74. J Phys Chem C 117:3383–3388