Study on co/competitive adsorption mechanism of CO2/C3H6O on the surface of metal oxide-coupled pyrrole nitrogen biochar

WANG Huichun; HUA Changhao; CHEN Ping; GU Mingyan; GONG Cheng; ZOU Shuai; WANG Yi

doi:10.19906/j.cnki.JFCT.2023059

Volume 52 Issue 2

Feb. 2024

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Article Navigation > Journal of Fuel Chemistry and Technology > 2024 > 52(2): 206-217

WANG Huichun, HUA Changhao, CHEN Ping, GU Mingyan, GONG Cheng, ZOU Shuai, WANG Yi. Study on co/competitive adsorption mechanism of CO2/C3H6O on the surface of metal oxide-coupled pyrrole nitrogen biochar[J]. Journal of Fuel Chemistry and Technology, 2024, 52(2): 206-217. doi: 10.19906/j.cnki.JFCT.2023059

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WANG Huichun, HUA Changhao, CHEN Ping, GU Mingyan, GONG Cheng, ZOU Shuai, WANG Yi. Study on co/competitive adsorption mechanism of CO₂/C₃H₆O on the surface of metal oxide-coupled pyrrole nitrogen biochar[J]. Journal of Fuel Chemistry and Technology, 2024, 52(2): 206-217. doi: 10.19906/j.cnki.JFCT.2023059

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Study on co/competitive adsorption mechanism of CO₂/C₃H₆O on the surface of metal oxide-coupled pyrrole nitrogen biochar

doi: 10.19906/j.cnki.JFCT.2023059

WANG Huichun^1
,,
HUA Changhao^1
,,
CHEN Ping^{1
,
,},
GU Mingyan^1
,,
GONG Cheng^1
,,
ZOU Shuai^1
,,
WANG Yi^2
,

1.
School of Energy and Environment, Anhui University of Technology, Ma'anshan 243002, China
2.
State Key Laboratory of Energy Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China

Funds: The project was supported by the National Natural Science Foundation of China Youth Program (52206129), Natural Science Foundation of Anhui Province (2208085QE158), State Key Laboratory of Coal Combustion Open Fund (FSKLCCA2206)

Received Date: 2023-06-16
Accepted Date: 2023-07-20
Rev Recd Date: 2023-07-13

Available Online: 2023-09-01

Publish Date: 2024-02-02

Abstract

Abstract

Biomass has a wide range of sources and is porous, and it is a raw material for the preparation of adsorbents with high application value. The adsorption effect of metal oxide-modified biochar on CO₂ and acetone can be significantly improved, but the together/competitive relationship and adsorption mechanism of metal oxide-modified biomass-based adsorbent for simultaneous adsorption of multiple components are not clear. Based on this, the co-adsorption relationship between CO₂ and C₃H₆O on the surface of metal oxide-doped nitrogen-rich biochar was carried out, which is of great significance for the multi-component synergistic adsorption and removal of biomass-based adsorbents. In this study, the adsorption mechanism of CO₂ and C₃H₆O (CO₂&C₃H₆O) on the surface of different metal oxide-coupled pyrrole biochar (CN5@MO_x, MO_x=ZnO, CaO, Na₂O) was explored by comparing the adsorption capacity, adsorption energy, state density and charge differential density analysis. Firstly, the adsorption capacity and adsorption energy of CO₂/C₃H₆O single component were calculated from the CN5@MO_x surface, and the calculation results show that at 333 K and 100 kPa, the adsorption capacity of CO₂/C₃H₆O on the surface of the CN5@Na₂O is 3.65 and 15.34 mmol/g, and the adsorption energy is −145.86 and −132.47 kJ/mol, respectively, which are higher than that of CO₂/C₃H₆O on the surface of CN5@CaO and CN5@ZnO. It was concluded that Na₂O-doped pyrrole-nitrogen biochar had the best adsorption effect on CO₂/C₃H₆O one-component adsorption. The common/competitive adsorption of CO₂&C₃H₆O on the CN5@MO_x surface was further studied. The calculation results show that there are critical temperatures for the adsorption of CO₂&C₃H₆O on the surface of CN5@Na₂O, CN5@CaO and CN5@ZnO (333, 353 and 393 K, respectively), and the adsorption capacity of CO₂&C₃H₆O coexistence system on the CN5@MO_x surface is higher than that of CO₂/C₃H₆O single component after the critical temperature. The adsorption energy of CO₂&C₃H₆O on the surface of CN5@Na₂O, CN5@CaO and CN5@ZnO was at least 141.59, 112.77 and 31.75 kJ/mol higher than that of CO₂ or C₃H₆O single-component adsorption, respectively, and the adsorption of CO₂ and C₃H₆O on the CN5@MO_x surface showed a synergistic promotion effect, and the CN5@Na₂O had the best co-adsorption effect on CO₂&C₃H₆O. Finally, the electron density difference and density of state were used to analyze the mechanism of synergistic adsorption of CO₂&C₃H₆O on the CN5@MO_x surface, and it was concluded that the adsorption force of CO₂ was generated by the indirect interaction between C₃H₆O and CO₂, and the electron cloud of Na and C₃H₆O in Na₂O overlapped, and charge transfer occurred, which enhanced the interaction force between the two. The binding energy of the main formant of C₃H₆O and CN5 in the p orbital on the CN5@Na₂O surface is 3.43 eV lower than that of CN5@ZnO, making the most stable adsorption of C₃H₆O on the CN5@Na₂O surface.
- pyrrole functional biochar,
- metal oxides,
- CO₂,
- C₃H₆O

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References(44)

References

[1]	BORHAN A, YUSUP S, LIM J. W, et al. Characterization and modelling studies of activated carbon produced from rubber-seed shell using KOH for CO₂ adsorption[J]. Processes,2019,7(11):855. doi: 10.3390/pr7110855
[2]	GE C, LIAN D, CUI S, et al. Highly selective CO₂ capture on waste polyurethane foam-based activated carbon[J]. Processes,2019,7(9):592. doi: 10.3390/pr7090592
[3]	BIRCH E L. A review of “climate change 2014: Impacts, adaptation, and vulnerability” and “climate change 2014: mitigation of climate change[J]. J Am Plan Assoc,2014,80:184−185. doi: 10.1080/01944363.2014.954464
[4]	KOU J, SUN L. Nitrogen-doped porous carbons derived from carbonization of a nitrogen-containing polymer: Efficient adsorbents for selective CO₂ capture[J]. Ind Eng Chem Res,2016,55(41):10916−10925.
[5]	JIANG Q, RENTSCHLER J, SETHIA G. Synthesis of T-type zeolite nanoparticles for the separation of CO₂/N₂ and CO₂/CH₄ by adsorption process[J]. Chem Eng J,2013,230(16):380−388.
[6]	SUMIDA K, ROGOW D, MASON J, et al. Carbon dioxide capture in metal–organic frameworks[J]. Chem Rev,2012,112(2):724−781. doi: 10.1021/cr2003272
[7]	SUN L, KANG Y, SHI Y. Highly selective capture of the greenhouse gas CO₂ in polymers[J]. ACS Sustainable Chem Eng,2015,3(12):3077−3085. doi: 10.1021/acssuschemeng.5b00544
[8]	XIN H, RADOSZ M, CYCHOSZ K, et al. CO₂-filling capacity and selectivity of carbon nanopores: Synthesis, texture, and pore-size distribution from quenched-solid density functional theory(QSDFT)[J]. Environ Sci Technol,2011,45(16):7068−7074. doi: 10.1021/es200782s
[9]	JIMENEZ V, RAMIREZ-LUCAS A, DÍAZ J-A, et al. CO₂ capture in different carbon materials[J]. Environ Sci Technol,2012,46(13):7407−7414. doi: 10.1021/es2046553
[10]	卢立栋, 王浩, 郑娟等. 关中地区炼焦行业VOCs排放特征及潜势影响研究[J]. 环境科技,2021,34(4):11−16. doi: 10.3969/j.issn.1674-4829.2021.04.004 LU Lidong, WANG Hao, ZHENG Juan, et al. Study on VOCs emission characteristics and potential impact of coking industry in Guanzhong area[J]. Environ Sci Technol,2021,34(4):11−16. doi: 10.3969/j.issn.1674-4829.2021.04.004
[11]	XIONG Z, JING W, YANG H, et al. Preparation of nitrogen-doped microporous modified biochar by high temperature CO₂-NH₃ treatment for CO₂ adsorption: Effects of temperature[J]. RSC Adv,2016,6:98157−98166. doi: 10.1039/C6RA23748G
[12]	GONZ´ALEZ A S, PLAZA M G, RUBIERA F, et al. Sustainable biomass-based carbon adsorbents for post-combustion CO₂ capture[J]. Chem Eng J,2013,230:456−465. doi: 10.1016/j.cej.2013.06.118
[13]	PALLAR´ES J, GONZ´ALEZ-CENCERRADO A, ARAUZO I. Production and characterization of activated carbon from barley straw by physical activation with carbon dioxide and steam[J]. Biomass Bioenergy,2018,115:64−73. doi: 10.1016/j.biombioe.2018.04.015
[14]	LIU W J, JIANG H, TIAN K, et al. Mesoporous carbon stabilized MgO nanoparticles synthesized by pyrolysis of MgCl₂ preloaded waste biomass for highly efficient CO₂ capture[J]. Environ Sci Technol,2013,47:9397−9403. doi: 10.1021/es401286p
[15]	CHATTERJEE R, SAJJADI B, MATTERN D, et al. Ultrasound cavitation intensified amine functionalization: A feasible strategy for enhancing CO₂ capture capacity of biochar[J]. Fuel,2018,225:287−298. doi: 10.1016/j.fuel.2018.03.145
[16]	CHATTERJEE R, SAJJADI B, CHEN W, et al. Effect of pyrolysis temperature on physicochemical properties and acoustic-based amination of biochar for efficient CO₂ adsorption[J]. Front Energy Res,2020,8:1−18. doi: 10.3389/fenrg.2020.00001
[17]	XING W, LIU C, ZHOU Z, et al. Superior CO₂ uptake of N-doped activated carbon through hydrogen-bonding interaction[J]. Energy Environ Sci,2012,5(6):7323−7327. doi: 10.1039/c2ee21653a
[18]	MA X, CAO M, HU C. Bifunctional HNO₃ catalytic synthesis of N-doped porous carbons for CO₂ capture[J]. J Mater Chem A,2012,1(3):913−918.
[19]	QI J, LI Y, WEI G, et al. Nitrogen doped porous hollow carbon spheres for enhanced benzene removal[J]. Sep Purif Technol,2017,188:112−118. doi: 10.1016/j.seppur.2017.07.021
[20]	KIM K-J, KANG C-S, YOU Y-J, et al. Adsorption-desorption characteristics of VOCs over impregnated activated carbons[J]. Catal Today,2006,111:223−228. doi: 10.1016/j.cattod.2005.10.030
[21]	ZHOU K, MA W, ZENG Z, et al. Waste biomass-derived oxygen and nitrogen co-doped porous carbon/MgO composites as superior acetone adsorbent: Experimental and DFT study on the adsorption behavior[J]. Chem Eng J,2020,387:124173. doi: 10.1016/j.cej.2020.124173
[22]	YUE L, XIA Q, WANG L. CO₂ adsorption at nitrogen-doped carbons prepared by K₂CO₃ activation of urea-modified coconut shell[J]. J Colloid Interf Sci,2018,511:259−267. doi: 10.1016/j.jcis.2017.09.040
[23]	SETHIA G, SAYARI A. Comprehensive study of ultra-microporous nitrogen-doped activated carbon for CO₂ capture[J]. Carbon,2015,93:68−80. doi: 10.1016/j.carbon.2015.05.017
[24]	陈伟. 生物质富氮热解过程中氮的迁移转化及含氮目标产物调控研究[D]. 武汉: 华中科技大学, 2018. CHEN WEI. Research on nitrogen migration and transformation and regulation of nitrogen-containing target products during nitrogen-rich pyrolysis of biomass[D]. Wuhan: Huazhong University of Science and Technology, 2018.
[25]	SANCHEZ Á, SUAREZ-GARCIA F, MARTINEZ-ALONSO A, et al. Influence of porous texture and surface chemistry on the CO adsorption capacity of porous carbons: Acidic and basic site interactions.[J]. ACS Appl Mater Inter,2014,6(23):21237−21247. doi: 10.1021/am506176e
[26]	WANG Y, HU X, HAO J, et al. Nitrogen and oxygen codoped porous carbon with superior CO₂ adsorption performance: A combined experimental and DFT calculation study[J]. Ind Eng Chem Res,2019,58(29):13390−13400. doi: 10.1021/acs.iecr.9b01454
[27]	LI L, MA X, CHEN R, et al. Nitrogen-containing functional groups-facilitated acetone adsorption by ZIF-8-derived porous carbon[J]. Materials,2018,11(1):159. doi: 10.3390/ma11010159
[28]	XU X, GUO Y, SHI R, et al. Natural honeycomb-like structure cork carbon with hierarchical micro-mesopores and N-containing functional groups for VOCs adsorption[J]. Appl Surf Sci,2021,565:150550. doi: 10.1016/j.apsusc.2021.150550
[29]	SUN H, WU C, SHEN B, ZHANG X, ZHANG Y, HUANG J. Progress in the development and application of CaO-based adsorbents for CO₂ capture—a review, Mater[J]. Today Sustainable,2018,(1/2):1−27.
[30]	CHEN Z, SONG H, PORTILLO M, et al. Long-term calcination/carbonation cycling and thermal pretreatment for CO₂ capture by limestone and dolomite[J]. Energy Fuels,2009,23(3):1437−1444. doi: 10.1021/ef800779k
[31]	ROUZITALAB Z, MOHAMMADY MAKLAVANY D, RASHIDI A, et al. Synthesis of N-doped nanoporous carbon from walnut shell for enhancing CO₂ adsorption capacity and separation[J]. J Environ Chem Eng,2018,6:6653−6663. doi: 10.1016/j.jece.2018.10.035
[32]	LAHIJANI P, MOHAMMADI M, MOHAMED A R. Metal incorporated biochar as a potential adsorbent for high capacity CO₂ capture at ambient condition[J]. J CO₂ Util,2018,26:281−293. doi: 10.1016/j.jcou.2018.05.018
[33]	ZUBBRI N A, MOHAMED A R, KAMIUCHI N, et al. Enhancement of CO₂ adsorption on biochar sorbent modified by metal incorporation[J]. Environ Sci Pollut Res,2020,27:11809−11829. doi: 10.1007/s11356-020-07734-3
[34]	ZHOU K, LI D, ZHOU C. Metal heteroatom (Mg, Cu and Co) and porous carbon co-doped MIL-101 composites with superior acetone capture capacity[J]. Chem Eng J,2022,430:132656. doi: 10.1016/j.cej.2021.132656
[35]	FANG M, WU K, MA X. Alkali metals modified porous carbon for enhanced methanol and acetone selective adsorption: A theoretical study[J]. Appl Surf Sci,2022,602:154271. doi: 10.1016/j.apsusc.2022.154271
[36]	ZHOU S, LI S, GUO C, et al. Edge-functionalized nanoporous carbons for high adsorption capacity and selectivity of CO₂ over N₂[J]. Appl Surf Sci,2017,410:259−266. doi: 10.1016/j.apsusc.2017.03.136
[37]	SHAFAWIi A N, MOHAMED A R, LAHIJANI P, et al. Recent advances in developing engineered biochar for CO₂ capture: An insight into the biochar modification approaches[J]. J Environ Chem Eng,2021,9(6):106869. doi: 10.1016/j.jece.2021.106869
[38]	PERRY S T, HAMBLY E M, FLETCHER T H, et al. Solid-state 13C NMR characterization of matched tars and chars from rapid coal devolatilization[J]. Proc Combust Inst,2000,28(2):2313−2319. doi: 10.1016/S0082-0784(00)80642-6
[39]	ZHANG X, XIE M, WU H, et al. DFT study of the effect of Ca on NO heterogeneous reduction by char[J]. Fuel,2020,265:116995. doi: 10.1016/j.fuel.2019.116995
[40]	ZHANG X, LV X, WU H, et al. Microscopic mechanism for effect of sodium on NO heterogeneous reduction by char[J]. J Fuel Chem Technol,2020,48(6):663−673. doi: 10.1016/S1872-5813(20)30050-5
[41]	ZHANG H, JIANG X, LIU J, et al. Application of density functional theory to the nitric oxide heterogeneous reduction mechanism in the presence of hydroxyl and carbonyl groups[J]. Energy Convers Manage,2014,83:167−176. doi: 10.1016/j.enconman.2014.03.067
[42]	FENG K, HU Y, CAO T. Mechanism of fuel gas denitration on the KOH-activated biochar surface[J]. J Phys Chem A,2022,126(2):296−305. doi: 10.1021/acs.jpca.1c09518
[43]	YU X, LIU S, LIN G, et al. Insight into the significant roles of microstructures and functional groups on carbonaceous surfaces for acetone adsorption[J]. RSC Adv,2018,8(38):21541−21550. doi: 10.1039/C8RA03099E
[44]	汪辉春, 顾明言, 陈萍, 等. 金属氧化物耦合含吡咯氮生物质炭吸附CO₂的机理研究[J]. 燃料化学学报(中英文),2023,51(8):1182−1192. WANG Huichun, GU Mingyan, CHEN Ping, et al. Study on the mechanism of CO₂ adsorption by metal oxide coupled with pyrrole nitrogen biochar[J]. J Fuel Chem Technol,2023,51(8):1182−1192.