Chemical reactions of oily sludge catalyzed by iron oxide under supercritical water gasification condition
Houjun Zhang1, Fang Chen1, Jipeng Xu1, Jinli Zhang1, You Han1,2()
1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China 2. Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, China
Supercritical water gasification is a promising technology in dealing with the degradation of hazardous waste, such as oily sludge, accompanied by the production of fuel gases. To evaluate the mechanism of Fe2O3 catalyst and the migration pathways of heteroatoms and to investigate the systems during the process, reactive force field molecular dynamics simulations are adopted. In terms of the catalytic mechanisms of Fe2O3, the surface lattice oxygen is consumed by small carbon fragments to produce CO and CO2, improving the catalytic performance of the cluster due to more unsaturated coordination Fe sites exposed. Lattice oxygen combines with •H radicals to form water molecules, improving the catalytic performance. Furthermore, the pathway of asphaltene degradation was revealed at an atomic level, as well as products. Moreover, the adsorption of hydroxyl radical on the S atom caused breakage of the two C–S bonds in turn, forming •HSO intermediate, so that the organic S element was fixed into the inorganic liquid phase. The heteroatom O was removed under the effects of supercritical water. Heavy metal particles presented in the oily sludge, such as iron in association with Fe2O3 catalyst, helped accelerate the degradation of asphaltenes.
. [J]. Frontiers of Chemical Science and Engineering, 2022, 16(6): 886-896.
Houjun Zhang, Fang Chen, Jipeng Xu, Jinli Zhang, You Han. Chemical reactions of oily sludge catalyzed by iron oxide under supercritical water gasification condition. Front. Chem. Sci. Eng., 2022, 16(6): 886-896.
N Gao, J Li, C Quan, H Tan. Product property and environmental risk assessment of heavy metals during pyrolysis of oily sludge with fly ash additive. Fuel, 2020, 266: 117090 https://doi.org/10.1016/j.fuel.2020.117090
2
Y Hamidi, S A Ataei, A Sarrafi. A highly efficient method with low energy and water consumption in biodegradation of total petroleum hydrocarbons of oily sludge. Journal of Environmental Management, 2021, 293: 112911 https://doi.org/10.1016/j.jenvman.2021.112911
3
J Liu, Y Zhang, K Peng, X Zhao, Y Xiong, X Huang. A review of the interfacial stability mechanism of aging oily sludge: heavy components, inorganic particles, and their synergism. Journal of Hazardous Materials, 2021, 415: 125624 https://doi.org/10.1016/j.jhazmat.2021.125624
4
H Zou, C Liu, F Evrendilek, Y He, J Liu. Evaluation of reaction mechanisms and emissions of oily sludge and coal co-combustions in O2/CO2 and O2/N2 atmospheres. Renewable Energy, 2021, 171: 1327–1343 https://doi.org/10.1016/j.renene.2021.02.069
5
N Gao, J Li, C Quan, X Wang, Y Yang. Oily sludge catalytic pyrolysis combined with fine particle removal using a Ni-ceramic membrane. Fuel, 2020, 277: 118134 https://doi.org/10.1016/j.fuel.2020.118134
6
Z Li, Y Zhou, X Meng, S Wang. Harmless and efficient treatment of oily drilling cuttings. Journal of Petroleum Science Engineering, 2021, 202: 108542 https://doi.org/10.1016/j.petrol.2021.108542
7
Y Gao, R Ding, S Wu, Y Wu, Y Zhang, M Yang. Influence of ultrasonic waves on the removal of different oil components from oily sludge. Environmental Technology, 2015, 36(13-16): 1771–1775 https://doi.org/10.1080/09593330.2015.1010594
8
G Chen, J Li, K Li, F Lin, W Tian, L Che, B Yan, W Ma, Y Song. Nitrogen, sulfur, chlorine containing pollutants releasing characteristics during pyrolysis and combustion of oily sludge. Fuel, 2020, 273: 117772 https://doi.org/10.1016/j.fuel.2020.117772
J A Okolie, S Nanda, A K Dalai, J A Kozinski. Optimization and modeling of process parameters during hydrothermal gasification of biomass model compounds to generate hydrogen-rich gas products. International Journal of Hydrogen Energy, 2020, 45(36): 18275–18288 https://doi.org/10.1016/j.ijhydene.2019.05.132
11
W Ding, J Shi, W Wei, C Cao, H Jin. A molecular dynamics simulation study on solubility behaviors of polycyclic aromatic hydrocarbons in supercritical water/hydrogen environment. International Journal of Hydrogen Energy, 2021, 46(3): 2899–2904 https://doi.org/10.1016/j.ijhydene.2020.05.084
12
M K Khan, H S Cahyadi, S M Kim, J Kim. Efficient oil recovery from highly stable toxic oily sludge using supercritical water. Fuel, 2019, 235: 460–472 https://doi.org/10.1016/j.fuel.2018.08.003
13
E Adar, M Ince, M S Bilgili. Supercritical water gasification of sewage sludge by continuous flow tubular reactor: a pilot scale study. Chemical Engineering Journal, 2020, 391: 123499 https://doi.org/10.1016/j.cej.2019.123499
14
D Hantoko, Antoni, E Kanchanatip, M Yan, Z Weng, Z Gao, Y Zhong. Assessment of sewage sludge gasification in supercritical water for H2-rich syngas production. Process Safety and Environmental Protection, 2019, 131: 63–72 https://doi.org/10.1016/j.psep.2019.08.035
15
J Lin, Q Liao, Y Hu, R Ma, C Cui, S Sun, X Liu. Effects of process parameters on sulfur migration and H2S generation during supercritical water gasification of sludge. Journal of Hazardous Materials, 2021, 403: 123678 https://doi.org/10.1016/j.jhazmat.2020.123678
16
Y Chen, L Yi, S Li, J Yin, H Jin. Catalytic gasification of sewage sludge in near and supercritical water with different catalysts. Chemical Engineering Journal, 2020, 388: 124292 https://doi.org/10.1016/j.cej.2020.124292
17
L Qian, S Wang, D Xu, Y Guo, X Tang, L Wang. Treatment of municipal sewage sludge in supercritical water: a review. Water Research, 2016, 89: 118–131 https://doi.org/10.1016/j.watres.2015.11.047
18
C Cao, Y Xie, L Mao, W Wei, J Shi, H Jin. Hydrogen production from supercritical water gasification of soda black liquor with various metal oxides. Renewable Energy, 2020, 157: 24–32 https://doi.org/10.1016/j.renene.2020.04.143
19
Y Han, Y Wang, T Ma, W Li, J Zhang, M Zhang. Mechanistic understanding of Cu-based bimetallic catalysts. Frontiers of Chemical Science and Engineering, 2020, 14(5): 689–748 https://doi.org/10.1007/s11705-019-1902-4
20
Y Gao, W Zhu, J Liu, P Lin, J Zhang, T Huang, K Liu. Mesoporous sulfur-doped CoFe2O4 as a new Fenton catalyst for the highly efficient pollutants removal. Applied Catalysis B: Environmental, 2021, 295: 120273 https://doi.org/10.1016/j.apcatb.2021.120273
21
A C T van Duin, S Dasgupta, F Lorant, W A Goddard. ReaxFF: a reactive force field for hydrocarbons. Journal of Physical Chemistry A, 2001, 105(41): 9396–9409 https://doi.org/10.1021/jp004368u
22
Y Han, D Jiang, J Zhang, W Li, Z Gan, J Gu. Development, application and challenges of ReaxFF reactive force field in molecular simulations. Frontiers of Chemical Science and Engineering, 2016, 10(1): 16–38 https://doi.org/10.1007/s11705-015-1545-z
23
J Zhang, X Weng, Y Han, W Li, J Cheng, Z Gan, J Gu. The effect of supercritical water on coal pyrolysis and hydrogen production: a combined ReaxFF and DFT study. Fuel, 2013, 108: 682–690 https://doi.org/10.1016/j.fuel.2013.01.064
24
Y Han, T Ma, F Chen, W Li, J Zhang. Supercritical water gasification of naphthalene over iron oxide catalyst: a ReaxFF molecular dynamics study. International Journal of Hydrogen Energy, 2019, 44(57): 30486–30498 https://doi.org/10.1016/j.ijhydene.2019.09.215
25
J Zhang, J Gu, Y Han, W Li, Z Gan, J Gu. Supercritical water oxidation vs supercritical water gasification: which process is better for explosive wastewater treatment? Industrial & Engineering Chemistry Research, 2015, 54(4): 1251–1260 https://doi.org/10.1021/ie5043903
26
Y Han, F Chen, T Ma, H Gong, K W A Al-Shwafy, W Li, J Zhang, M Zhang. Size effect of a Ni nanocatalyst on supercritical water gasification of lignin by reactive molecular dynamics simulations. Industrial & Engineering Chemistry Research, 2019, 58(51): 23014–23024 https://doi.org/10.1021/acs.iecr.9b05606
27
D Jiang, Y Wang, M Zhang, J Zhang, W Li, Y. Han H2 and CO production through coking wastewater in supercritical water condition: ReaxFF reactive molecular dynamics simulation. International Journal of Hydrogen Energy, 2017, 42(15): 9667–9678 https://doi.org/10.1016/j.ijhydene.2017.03.164
28
Y Han, T Ma, F Chen, W Li, J Zhang. Synergistic mechanism of Ni catalyst and supercritical water during refractory organic wastewater treatment. Industrial & Engineering Chemistry Research, 2019, 58(4): 1535–1547 https://doi.org/10.1021/acs.iecr.8b05352
29
Y Bai, H Sui, X Liu, L He, X Li, E Thormann. Effects of the N, O, and S heteroatoms on the adsorption and desorption of asphaltenes on silica surface: a molecular dynamics simulation. Fuel, 2019, 240: 252–261 https://doi.org/10.1016/j.fuel.2018.11.135
30
B Schuler, G Meyer, D Pena, O C Mullins, L Gross. Unraveling the molecular structures of asphaltenes by atomic force microscopy. Journal of the American Chemical Society, 2015, 137(31): 9870–9876 https://doi.org/10.1021/jacs.5b04056
31
P J Stephens, F J Devlin, C F Chabalowski, M J Frisch. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. Journal of Chemical Physics, 1994, 98(45): 11623–11627 https://doi.org/10.1021/j100096a001
32
R Krishnan, J S Binkley, R Seeger, J A Pople. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. Journal of Chemical Physics, 1980, 72(1): 650–654 https://doi.org/10.1063/1.438955
33
Y K Shin, H Kwak, A V Vasenkov, D Sengupta, A C T van Duin. Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst. ACS Catalysis, 2015, 5(12): 7226–7236 https://doi.org/10.1021/acscatal.5b01766
34
Y Hu, L Qi, K T V Rao, B Zhao, H Li, Y Zeng, C Xu. Supercritical water gasification of biocrude oil from low-temperature liquefaction of algal lipid extraction residue. Fuel, 2020, 276: 118017 https://doi.org/10.1016/j.fuel.2020.118017
35
M R Sorensen, A F Voter. Temperature-accelerated dynamics for simulations of infrequent events. Journal of Chemical Physics, 2000, 112(21): 9599–9606 https://doi.org/10.1063/1.481576
36
X Wang, X Xue, C Zhang. Early events of the carburization of Fe nanoparticles in ethylene pyrolysis: reactive force field molecular dynamics simulations. Journal of Physical Chemistry C, 2018, 122(20): 10835–10845 https://doi.org/10.1021/acs.jpcc.8b01481
37
E T Bentria, S O Akande, C S Becquart, N Mousseau, O Bouhali, F El-Mellouhi. Capturing the iron carburization mechanisms from the surface to bulk. Journal of Physical Chemistry C, 2020, 124(52): 28569–28579 https://doi.org/10.1021/acs.jpcc.0c09001
38
X Liu, X Wen, R Hoffmann. Surface activation of transition metal nanoparticles for heterogeneous catalysis: what we can learn from molecular dynamics. ACS Catalysis, 2018, 8(4): 3365–3375 https://doi.org/10.1021/acscatal.7b04468
39
H Chen, Z He, B Zhang, H Feng, S Kandasamy, B Wang. Effects of the aqueous phase recycling on bio-oil yield in hydrothermal liquefaction of spirulina platensis, α-cellulose, and lignin. Energy, 2019, 179: 1103–1113 https://doi.org/10.1016/j.energy.2019.04.184
40
N Meng, D Jiang, Y Liu, Z Gao, Y Cao, J Zhang, J Gu, Y Han. Sulfur transformation in coal during supercritical water gasification. Fuel, 2016, 186: 394–404 https://doi.org/10.1016/j.fuel.2016.08.097
41
V D B C Dasireddy, B Likozar. Direct methanol production from mixed methane/H2O/N2O feedstocks over Cu-Fe/Al2O3 catalysts. Fuel, 2021, 301: 121084 https://doi.org/10.1016/j.fuel.2021.121084
42
J Kou, L Yi, G Li, K Cheng, R Wang, D Zhang, H Jin, L Guo. Structural effect of ZrO2 on supported Ni-based catalysts for supercritical water gasification of oil-containing wastewater. International Journal of Hydrogen Energy, 2021, 46(24): 12874–12885 https://doi.org/10.1016/j.ijhydene.2021.01.082
43
M S Mastuli, N Kamarulzaman, M F Kasim, A M Mahat, Y Matsumura, Y H Taufiq-Yap. Catalytic supercritical water gasification of oil palm frond biomass using nanosized MgO doped Zn catalysts. Journal of Supercritical Fluids, 2019, 154: 104610 https://doi.org/10.1016/j.supflu.2019.104610
44
R Samiee-Zafarghandi, A Hadi, J Karimi-Sabet. Graphene-supported metal nanoparticles as novel catalysts for syngas production using supercritical water gasification of microalgae. Biomass and Bioenergy, 2019, 121: 13–21 https://doi.org/10.1016/j.biombioe.2018.11.035
