Insight into the selective separation of CO2 from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials: a first-principles study
Li Zhao, Xinru Liu, Zihao Ye, Bin Hu(), Haoyu Wang, Ji Liu, Bing Zhang, Qiang Lu()
National Engineering Research Center of New Energy Power Generation, North China Electric Power University, Beijing 102206, China
The composition of biomass pyrolysis gas is complex, and the selective separation of its components is crucial for its further utilization. Metal-incorporated nitrogen-doped materials exhibit enormous potential, whereas the relevant adsorption mechanism is still unclear. Herein, 16 metal-incorporated nitrogen-doped carbon materials were designed based on the density functional theory calculation, and the adsorption mechanism of pyrolysis gas components H2, CO, CO2, CH4, and C2H6 was explored. The results indicate that metal-incorporated nitrogen-doped carbon materials generally have better adsorption effects on CO and CO2 than on H2, CH4, and C2H6. Transition metal Mo- and alkaline earth metal Mg- and Ca-incorporated nitrogen-doped carbon materials show the potential to separate CO and CO2. The mixed adsorption results of CO2 and CO further indicate that when the CO2 ratio is significantly higher than that of CO, the saturated adsorption of CO2 will precede that of CO. Overall, the three metal-incorporated nitrogen-doped carbon materials can selectively separate CO2, and the alkaline earth metal Mg-incorporated nitrogen-doped carbon material has the best performance. This study provides theoretical guidance for the design of carbon capture materials and lays the foundation for the efficient utilization of biomass pyrolysis gas.
. [J]. Frontiers of Chemical Science and Engineering, 2024, 18(3): 25.
Li Zhao, Xinru Liu, Zihao Ye, Bin Hu, Haoyu Wang, Ji Liu, Bing Zhang, Qiang Lu. Insight into the selective separation of CO2 from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials: a first-principles study. Front. Chem. Sci. Eng., 2024, 18(3): 25.
B Hu , Z Zhang , W Xie , J Liu , Y Li , W Zhang , H Fu , Q Lu . Advances on the fast pyrolysis of biomass for the selective preparation of phenolic compounds. Fuel Processing Technology, 2022, 237: 107465 https://doi.org/10.1016/j.fuproc.2022.107465
M Heidari , A Dutta , B Acharya , S Mahmud . A review of the current knowledge and challenges of hydrothermal carbonization for biomass conversion. Journal of the Energy Institute, 2019, 92(6): 1779–1799 https://doi.org/10.1016/j.joei.2018.12.003
4
A K Vuppaladadiyam , Vuppaladadiyam S S Varsha , V S Sikarwar , E Ahmad , K K Pant , M S , A Pandey , S Bhattacharya , A Sarmah , S Y Leu . et al.. A critical review on biomass pyrolysis: reaction mechanisms, process modeling and potential challenges. Journal of the Energy Institute, 2023, 108: 101236 https://doi.org/10.1016/j.joei.2023.101236
5
F Montazersadgh , H Zhang , A Alkayal , B Buckley , B W Kolosz , B Xu , J Xuan . Electrolytic cell engineering and device optimization for electrosynthesis of e-biofuels via co-valorisation of bio-feedstocks and captured CO2. Frontiers of Chemical Science and Engineering, 2021, 15(1): 208–219 https://doi.org/10.1007/s11705-020-1945-6
6
S Wan , Y Wang . A review on ex situ catalytic fast pyrolysis of biomass. Frontiers of Chemical Science and Engineering, 2014, 8(3): 280–294 https://doi.org/10.1007/s11705-014-1436-8
7
M J Nobarzad , M Tahmasebpoor , M Heidari , C Pevida . Theoretical and experimental study on the fluidity performance of hard-to-fluidize carbon nanotubes-based CO2 capture sorbents. Frontiers of Chemical Science and Engineering, 2022, 16(10): 1460–1475 https://doi.org/10.1007/s11705-022-2159-x
8
Z Qie , L Wang , F Sun , H Xiang , H Wang , J Gao , G Zhao , X Fan . Tuning porosity of coal-derived activated carbons for CO2 adsorption. Frontiers of Chemical Science and Engineering, 2022, 16(9): 1345–1354 https://doi.org/10.1007/s11705-022-2155-1
9
E Mehrvarz , A A Ghoreyshi , M Jahanshahi . Surface modification of broom sorghum-based activated carbon via functionalization with triethylenetetramine and urea for CO2 capture enhancement. Frontiers of Chemical Science and Engineering, 2017, 11(2): 252–265 https://doi.org/10.1007/s11705-017-1630-6
10
J Bai , J Huang , Q Yu , M Demir , E Akgul , B N Altay , X Hu , L Wang . Fabrication of coconut shell-derived porous carbons for CO2 adsorption application. Frontiers of Chemical Science and Engineering, 2023, 17(8): 1122–1130 https://doi.org/10.1007/s11705-022-2292-6
11
D Wu , J Liu , Y Yang , Y Zheng . Nitrogen/oxygen Co-doped porous carbon derived from biomass for low-pressure CO2 capture. Industrial & Engineering Chemistry Research, 2020, 59(31): 14055–14063 https://doi.org/10.1021/acs.iecr.0c00006
12
H Hamyali , F Nosratinia , A Rashidi , M Ardjmand . Anthracite coal-derived activated carbon as an effectiveness adsorbent for superior gas adsorption and CO2/N2 and CO2/CH4 selectivity: experimental and DFT study. Journal of Environmental Chemical Engineering, 2022, 10(1): 107007 https://doi.org/10.1016/j.jece.2021.107007
13
I D Mackie , G A DiLabio . CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials. Physical Chemistry Chemical Physics, 2011, 13(7): 2780–2787 https://doi.org/10.1039/C0CP01537G
14
J Zhang , D Huang , J Shao , X Zhang , H Yang , S Zhang , H Chen . Activation-free synthesis of nitrogen-doped biochar for enhanced adsorption of CO2. Journal of Cleaner Production, 2022, 355: 131642 https://doi.org/10.1016/j.jclepro.2022.131642
15
N H M H Tehrani , M S Alivand , D M Maklavany , A Rashidi , M Samipoorgiri , A Seif , Z Yousefian . Novel asphaltene-derived nanoporous carbon with N-S-rich micro-mesoporous structure for superior gas adsorption: experimental and DFT study. Chemical Engineering Journal, 2019, 358: 1126–1138 https://doi.org/10.1016/j.cej.2018.10.115
16
I Choudhuri , N Patra , A Mahata , R Ahuja , B Pathak . B–N@graphene: highly sensitive and selective gas sensor. Journal of Physical Chemistry C, 2015, 119(44): 24827–24836 https://doi.org/10.1021/acs.jpcc.5b07359
17
X Li , Q Xue , D He , L Zhu , Y Du , W Xing , T Zhang . Sulfur–nitrogen codoped graphite slit-pore for enhancing selective carbon dioxide adsorption: insights from molecular simulations. ACS Sustainable Chemistry & Engineering, 2017, 5(10): 8815–8823 https://doi.org/10.1021/acssuschemeng.7b01612
18
M Abe , K Kawashima , K Kozawa , H Sakai , K Kaneko . Amination of activated carbon and adsorption characteristics of its aminated surface. Langmuir, 2000, 16(11): 5059–5063 https://doi.org/10.1021/la990976t
19
B Hu , X Liu , H Chen , J Liu , Y Wu , L Zhao , B Zhang , Q Lu . The selective adsorption mechanism of CO2 from biomass pyrolysis gas on N-doped carbon materials with an electric field: a first-principles study. Journal of the Energy Institute, 2023, 109: 101301
20
Y Wang , X Hu , T Guo , J Hao , C Si , Q Guo . Efficient CO2 adsorption and mechanism on nitrogen-doped porous carbons. Frontiers of Chemical Science and Engineering, 2021, 15(3): 493–504 https://doi.org/10.1007/s11705-020-1967-0
21
Y C Lin , P Y Teng , C H Yeh , M Koshino , P W Chiu , K Suenaga . Structural and chemical dynamics of pyridinic-nitrogen defects in graphene. Nano Letters, 2015, 15(11): 7408–7413 https://doi.org/10.1021/acs.nanolett.5b02831
22
Q Li , X Li , G Zhang , J Jiang . Cooperative spin transition of monodispersed FeN3 sites within graphene induced by CO adsorption. Journal of the American Chemical Society, 2018, 140(45): 15149–15152 https://doi.org/10.1021/jacs.8b07816
23
F Montejo-Alvaro , J A Martinez-Espinosa , H Rojas-Chavez , D C Navarro-Ibarra , H Cruz-Martinez , D I Medina . CO2 adsorption over 3d transition-metal nanoclusters supported on pyridinic N3-doped graphene: a DFT investigation. Materials, 2022, 15(17): 6136 https://doi.org/10.3390/ma15176136
24
P Poldorn , Y Wongnongwa , T Mudchimo , S Jungsuttiwong . Theoretical insights into catalytic CO2 hydrogenation over single-atom (Fe or Ni) incorporated nitrogen-doped graphene. Journal of CO2 Utilization, 2021, 48: 101532
25
C Zhao , H Wu . A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: a DFT study. Applied Surface Science, 2018, 435: 1199–1212 https://doi.org/10.1016/j.apsusc.2017.11.146
26
T Xie , P Wang , C Tian , G Zhao , J Jia , C He , C Zhao , H Wu . The investigation of adsorption behavior of gas molecules on FeN3-doped graphene. Journal of Sensors, 2022, 2022: 1–8 https://doi.org/10.1155/2022/9306741
27
Z Lou , W Li , H Yuan , Y Hou , H Yang , H Wang . Structural rule of N-coordinated single-atom catalysts for electrochemical CO2 reduction. Journal of Materials Chemistry A, 2022, 10(7): 3585–3594 https://doi.org/10.1039/D1TA09015A
28
G Kresse , J Furthmüller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B: Condensed Matter, 1996, 54(16): 11169–11186 https://doi.org/10.1103/PhysRevB.54.11169
29
J P Perdew , K Burke , M Ernzerhof . Generalized gradient approximation made simple. Physical Review Letters, 1996, 77(18): 3865–3868 https://doi.org/10.1103/PhysRevLett.77.3865
30
G Kresse , D Joubert . From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B: Condensed Matter, 1999, 59(3): 1758–1775 https://doi.org/10.1103/PhysRevB.59.1758
31
K Aledealat , B Aladerah , A Obeidat . Magnetic properties of transition-metal atomic monolayer in nickel supercell: density functional theory and monte carlo simulation. Journal of Magnetism and Magnetic Materials, 2022, 564: 170173 https://doi.org/10.1016/j.jmmm.2022.170173
32
L Gong , D Zhang , C Lin , Y Zhu , Y Shen , J Zhang , X Han , L Zhang , Z Xia . Catalytic mechanisms and design principles for single-atom catalysts in highly efficient CO2 conversion. Advanced Energy Materials, 2019, 9(44): 1902625 https://doi.org/10.1002/aenm.201902625
33
C Lin , L Zhang , Z Zhao , Z Xia . Design principles for covalent organic frameworks as efficient electrocatalysts in clean energy conversion and green oxidizer production. Advanced Materials, 2017, 29(17): 1606635 https://doi.org/10.1002/adma.201606635
34
I V Solovyev , P H Dederichs , V I Anisimov . Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb. Physical Review B: Condensed Matter, 1994, 50(23): 16861–16871 https://doi.org/10.1103/PhysRevB.50.16861
35
J K NørskovF StudtF Abild-PedersenT Bligaard. Fundamental Concepts in Heterogeneous Catalysis, 1st ed. Hoboken: John Wiley & Sons, 2014, 119–122
36
T L M Pham , S Nachimuthu , J L Kuo , J C Jiang . A DFT study of ethane activation on IrO2(110) surface by precursor-mediated mechanism. Applied Catalysis A, General, 2017, 541: 8–14 https://doi.org/10.1016/j.apcata.2017.04.018
37
A P Richards , D Haycock , J Frandsen , T H Fletcher . A review of coal heating value correlations with application to coal char, tar, and other fuels. Fuel, 2021, 283: 118942 https://doi.org/10.1016/j.fuel.2020.118942
38
G Lopez , J Alvarez , M Amutio , N M Mkhize , B Danon , der Gryp P van , J F Görgens , J Bilbao , M Olazar . Waste truck-tyre processing by flash pyrolysis in a conical spouted bed reactor. Energy Conversion and Management, 2017, 142: 523–532 https://doi.org/10.1016/j.enconman.2017.03.051
39
S Li , S Xu , S Liu , C Yang , Q Lu . Fast pyrolysis of biomass in free-fall reactor for hydrogen-rich gas. Fuel Processing Technology, 2004, 85(8–10): 1201–1211 https://doi.org/10.1016/j.fuproc.2003.11.043
40
X Shi , J Wang . A comparative investigation into the formation behaviors of char, liquids and gases during pyrolysis of pinewood and lignocellulosic components. Bioresource Technology, 2014, 170: 262–269 https://doi.org/10.1016/j.biortech.2014.07.110
41
H Wang , X Wang , Y Cui , Z Xue , Y Ba . Slow pyrolysis polygeneration of bamboo (Phyllostachys pubescens): product yield prediction and biochar formation mechanism. Bioresource Technology, 2018, 263: 444–449 https://doi.org/10.1016/j.biortech.2018.05.040
