[1] MUBARAK N M, SAHU J N, ABDULLAH E C, et al. Removal of heavy metals from wastewater using carbon nanotubes [J]. Separation & Purification Reviews, 2014, 43(4): 311-338.
[2] FU F L, WANG Q. Removal of heavy metal ions from wastewaters: A review [J]. Journal of Environmental Management, 2011, 92(3): 407-418. doi: 10.1016/j.jenvman.2010.11.011
[3] KRISHNA KUMAR A S, JIANG S J, TSENG W L. Effective adsorption of chromium(VI)/Cr(III) from aqueous solution using ionic liquid functionalized multiwalled carbon nanotubes as a super sorbent [J]. Journal of Materials Chemistry A, 2015, 3(13): 7044-7057. doi: 10.1039/C4TA06948J
[4] DIMPE K M, NOMNGONGO P N. A review on the efficacy of the application of myriad carbonaceous materials for the removal of toxic trace elements in the environment [J]. Trends in Environmental Analytical Chemistry, 2017, 16: 24-31. doi: 10.1016/j.teac.2017.10.001
[5] SANCEY B, TRUNFIO G, CHARLES J, et al. Heavy metal removal from industrial effluents by sorption on cross-linked starch: Chemical study and impact on water toxicity [J]. Journal of Environmental Management, 2011, 92(3): 765-772. doi: 10.1016/j.jenvman.2010.10.033
[6] SHARMA G, NAUSHAD M. Adsorptive removal of noxious cadmium ions from aqueous medium using activated carbon/zirconium oxide composite: Isotherm and kinetic modelling [J]. Journal of Molecular Liquids, 2020, 310: 113025. doi: 10.1016/j.molliq.2020.113025
[7] HAN H W, RAFIQ M K, ZHOU T Y, et al. A critical review of clay-based composites with enhanced adsorption performance for metal and organic pollutants [J]. Journal of Hazardous Materials, 2019, 369: 780-796. doi: 10.1016/j.jhazmat.2019.02.003
[8] KAM C S, LEUNG T L, LIU F Z, et al. Lead removal from water – dependence on the form of carbon and surface functionalization [J]. RSC Advances, 2018, 8(33): 18355-18362. doi: 10.1039/C8RA02264J
[9] ZENG L, ZHANG Z H, ZHOU C Y, et al. Molecular dynamics simulation and DFT calculations on the oil-water mixture separation by single-walled carbon nanotubes [J]. Applied Surface Science, 2020, 523: 146446. doi: 10.1016/j.apsusc.2020.146446
[10] SHARMA R, BAIK J H, PERERA C J, et al. Anomalously large reactivity of single graphene layers and edges toward electron transfer chemistries [J]. Nano Letters, 2010, 10(2): 398-405. doi: 10.1021/nl902741x
[11] LI Y H, WANG S G, WEI J Q, et al. Lead adsorption on carbon nanotubes [J]. Chemical Physics Letters, 2002, 357(3/4): 263-266.
[12] IHSANULLAH, ABBAS A, AL-AMER A M, et al. Heavy metal removal from aqueous solution by advanced carbon nanotubes: Critical review of adsorption applications [J]. Separation and Purification Technology, 2016, 157: 141-161. doi: 10.1016/j.seppur.2015.11.039
[13] LU C, CHIU H. Adsorption of zinc(II) from water with purified carbon nanotubes [J]. Chemical Engineering Science, 2006, 61(4): 1138-1145. doi: 10.1016/j.ces.2005.08.007
[14] HAMON M A, HUI H, BHOWMIK P, et al. Ester-functionalized soluble single-walled carbon nanotubes [J]. Applied Physics A, 2002, 74(3): 333-338. doi: 10.1007/s003390201281
[15] YANG K L, LOU Z M, FU R Q, et al. Multiwalled carbon nanotubes incorporated with or without amino groups for aqueous Pb(II) removal: Comparison and mechanism study [J]. Journal of Molecular Liquids, 2018, 260: 149-158. doi: 10.1016/j.molliq.2018.03.082
[16] MARQUES NETO J D O, BELLATO C R, SILVA D D C. Iron oxide/carbon nanotubes/chitosan magnetic composite film for chromium species removal [J]. Chemosphere, 2019, 218: 391-401. doi: 10.1016/j.chemosphere.2018.11.080
[17] SOUNTHARARAJAH D P, LOGANATHAN P, KANDASAMY J, et al. Removing heavy metals using permeable pavement system with a titanate nano-fibrous adsorbent column as a post treatment [J]. Chemosphere, 2017, 168: 467-473. doi: 10.1016/j.chemosphere.2016.11.045
[18] ANSARI A, MEHRABIAN M A, HASHEMIPOUR H. Zinc ion adsorption on carbon nanotubes in an aqueous solution [J]. Polish Journal of Chemical Technology, 2012, 14(3): 29-37. doi: 10.2478/v10026-012-0081-6
[19] DEHGHANI M H, MOSTOFI M, ALIMOHAMMADI M, et al. High-performance removal of toxic phenol by single-walled and multi-walled carbon nanotubes: Kinetics, adsorption, mechanism and optimization studies [J]. Journal of Industrial and Engineering Chemistry, 2016, 35: 63-74. doi: 10.1016/j.jiec.2015.12.010
[20] JAWED A, SAXENA V, PANDEY L M. Engineered nanomaterials and their surface functionalization for the removal of heavy metals: A review [J]. Journal of Water Process Engineering, 2020, 33: 101009. doi: 10.1016/j.jwpe.2019.101009
[21] AFKHAMI A, SHIRZADMEHR A, MADRAKIAN T, et al. Improvement in the performance of a Pb2 + selective potentiometric sensor using modified core/shell SiO2/Fe3O4 nano-structure [J]. Journal of Molecular Liquids, 2014, 199: 108-114. doi: 10.1016/j.molliq.2014.08.027
[22] ZHOU X, ZHAO C H, CHEN C T, et al. DFT study on adsorption of formaldehyde on pure, Pd-doped, Si-doped single-walled carbon nanotube [J]. Applied Surface Science, 2020, 525: 146595. doi: 10.1016/j.apsusc.2020.146595
[23] CHEN R J, CHOI H C, BANGSARUNTIP S, et al. An investigation of the mechanisms of electronic sensing of protein adsorption on carbon nanotube devices [J]. Journal of the American Chemical Society, 2004, 126(5): 1563-1568. doi: 10.1021/ja038702m
[24] IIJIMA S. Helical microtubules of graphitic carbon [J]. Nature, 1991, 354(6348): 56-58. doi: 10.1038/354056a0
[25] CHEN T, LI A G. Synthesizing carbon nanotubes in space [J]. Astronomy & Astrophysics, 2019, 631: A54.
[26] DRESSELHAUS M S, DRESSELHAUS G, SAITO R. Physics of Carbon Nanotubes[J]. Carbon, 1995, 33(7): 883-891.
[27] KOZINSKY B, MARZARI N. Static dielectric properties of carbon nanotubes from first principles [J]. Physical Review Letters, 2006, 96(16): 166801. doi: 10.1103/PhysRevLett.96.166801
[28] 娄昀璟, 李雪花, 陈景文. 氧分子在碳纳米颗粒表面吸附的密度泛函理论研究 [J]. 环境化学, 2015, 34(9): 1587-1593. doi: 10.7524/j.issn.0254-6108.2015.09.2015042201 LOU Y J, LI X H, CHEN J W. Oxygen adsorption on carbon nanoparticles: A density functional theory study [J]. Environmental Chemistry, 2015, 34(9): 1587-1593(in Chinese). doi: 10.7524/j.issn.0254-6108.2015.09.2015042201
[29] ZHANG C, WANG W J, DUAN A, et al. Adsorption behavior of engineered carbons and carbon nanomaterials for metal endocrine disruptors: Experiments and theoretical calculation [J]. Chemosphere, 2019, 222: 184-194. doi: 10.1016/j.chemosphere.2019.01.128
[30] ZHU Z, AN L, CHEN T, et al. The adsorption of divalent heavy metal ions on (8, 0) carbon nanotubes: The first-principles study [J]. Modern Physics Letters B, 2020, 34(32): 2050368. doi: 10.1142/S0217984920503686
[31] 代利峰, 安立宝. 含缺陷碳纳米管吸附Al原子的第一性原理研究 [J]. 特种铸造及有色合金, 2017, 37(3): 340-344. doi: 10.15980/j.tzzz.2017.03.029 DAI L F, AN L B. The first principles investigation on the adsorption of Al atoms on carbon nanotubes with defect [J]. Special Casting & Nonferrous Alloys, 2017, 37(3): 340-344(in Chinese). doi: 10.15980/j.tzzz.2017.03.029
[32] 张变霞, 杨春, 冯玉芳, 等. 碳纳米管吸附铜原子的密度泛函理论研究 [J]. 物理学报, 2009, 58(6): 4066-4071. doi: 10.3321/j.issn:1000-3290.2009.06.070 ZHANG B X, YANG C, FENG Y F, et al. A density functional theory study of the absorption behavior of copper on single-walled carbon nanotubes [J]. Acta Physica Sinica, 2009, 58(6): 4066-4071(in Chinese). doi: 10.3321/j.issn:1000-3290.2009.06.070
[33] 王清云, 佟永纯, 闫盆吉, 等. 缺陷碳纳米管限域金属Ti原子的理论研究 [J]. 原子与分子物理学报, 2019, 36(4): 588-593. doi: 10.3969/j.issn.1000-0364.2019.04.010 WANG Q Y, TONG Y C, YAN P J, et al. Theoretical study of Ti interaction with defect carbon nanotubes [J]. Journal of Atomic and Molecular Physics, 2019, 36(4): 588-593(in Chinese). doi: 10.3969/j.issn.1000-0364.2019.04.010
[34] LI W, ZHAO Y, WANG T. Study of Pb ion adsorption on (n, 0) CNTs (n=4, 5, 6) [J]. Nanotechnology Reviews, 2018, 7(6): 469-473. doi: 10.1515/ntrev-2018-0087
[35] ZHOU R L, HE H Y, PAN B C. Enhancing the topological structures of defected carbon nanotubes with adsorbed hydrocarbon radicals at low temperatures [J]. Physical Review B, 2007, 75(11): 113401. doi: 10.1103/PhysRevB.75.113401
[36] 刘贵立, 宋媛媛, 姜艳, 等. 拉压变形对B(N)掺杂碳纳米管Al吸附性能的影响 [J]. 沈阳工业大学学报, 2016, 38(4): 391-396. doi: 10.7688/j.issn.1000-1646.2016.04.06 LIU G L, SONG Y Y, JIANG Y, et al. Effect of tension and compression deformation on adsorption properties between Al and carbon nanotubes with B(N) doping [J]. Journal of Shenyang University of Technology, 2016, 38(4): 391-396(in Chinese). doi: 10.7688/j.issn.1000-1646.2016.04.06
[37] HIZHNYI Y, NEDILKO S, BORYSIUK V, et al. Ab initio computational study of chromate molecular anion adsorption on the surfaces of pristine and B- or N-doped carbon nanotubes and graphene [J]. Nanoscale Research Letters, 2017, 12(1): 71. doi: 10.1186/s11671-017-1846-x
[38] 杨忠华, 刘贵立, 曲迎东, 等. N掺杂碳纳米管环吸附Fe原子的第一性原理研究 [J]. 计算物理, 2016, 33(3): 374-378. doi: 10.3969/j.issn.1001-246X.2016.03.014 YANG Z H, LIU G L, QU Y D, et al. First principles study on adsorbing of Fe on N doping carbon nanotube rings [J]. Chinese Journal of Computational Physics, 2016, 33(3): 374-378(in Chinese). doi: 10.3969/j.issn.1001-246X.2016.03.014
[39] 姚洁. 硼/氮掺杂碳纳米管与石墨烯吸附性能的第一性原理研究[D]. 武汉: 华中科技大学, 2013. YAO J. First principles investigation of the adsorption on boron-or nitrogen-doped carbon nanotube and graphene[D]. Wuhan: Huazhong University of Science and Technology, 2013(in Chinese).
[40] ZHAO J J, PARK H, HAN J, et al. Electronic properties of carbon nanotubes with covalent sidewall functionalization [J]. The Journal of Physical Chemistry B, 2004, 108(14): 4227-4230. doi: 10.1021/jp036814u
[41] CHEŁMECKA E, PASTERNY K, KUPKA T, et al. DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes [J]. Journal of Molecular Modeling, 2012, 18(5): 2241-2246. doi: 10.1007/s00894-011-1242-x
[42] WANG C C, ZHOU G, LIU H T, et al. Chemical functionalization of carbon nanotubes by carboxyl groups on stone-wales defects: A density functional theory study [J]. The Journal of Physical Chemistry B, 2006, 110(21): 10266-10271. doi: 10.1021/jp060412f
[43] SINGHA DEB A K, DWIVEDI V, DASGUPTA K, et al. Novel amidoamine functionalized multi-walled carbon nanotubes for removal of mercury(II) ions from wastewater: Combined experimental and density functional theoretical approach [J]. Chemical Engineering Journal, 2017, 313: 899-911. doi: 10.1016/j.cej.2016.10.126
[44] SINGHA DEB A K, DHUME N, DASGUPTA K, et al. Sulphur ligand functionalized carbon nanotubes for removal of mercury from waste water - experimental and density functional theoretical study [J]. Separation Science and Technology, 2019, 54(10): 1573-1587. doi: 10.1080/01496395.2018.1529044
[45] OYETADE O A, SKELTON A A, NYAMORI V O, et al. Experimental and DFT studies on the selective adsorption of Pb2+ and Zn2+ from aqueous solution by nitrogen-functionalized multiwalled carbon nanotubes [J]. Separation and Purification Technology, 2017, 188: 174-187. doi: 10.1016/j.seppur.2017.07.022
[46] HIZHNYI Y, NEDILKO S, BORYSIUK V, et al. Removal of oxoanions of MVI(MVI=Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations [J]. International Journal of Quantum Chemistry, 2018, 118(20): e25715. doi: 10.1002/qua.25715
[47] LIU Y B, LIU F Q, DING N, et al. Boosting Cr(VI) detoxification and sequestration efficiency with carbon nanotube electrochemical filter functionalized with nanoscale polyaniline: Performance and mechanism [J]. Science of the Total Environment, 2019, 695: 133926. doi: 10.1016/j.scitotenv.2019.133926
[48] LIU Y B, LIU F Q, QI Z L, et al. Simultaneous oxidation and sorption of highly toxic Sb(III) using a dual-functional electroactive filter [J]. Environmental Pollution, 2019, 251: 72-80. doi: 10.1016/j.envpol.2019.04.116
[49] SAITO R, FUJITA M, DRESSELHAUS G, et al. Electronic structure of chiral graphene tubules [J]. Applied Physics Letters, 1992, 60(18): 2204-2206. doi: 10.1063/1.107080
[50] ZHANG J L, LI T, LI X Y, et al. A key role of inner-cation-π interaction in adsorption of Pb(II) on carbon nanotubes: Experimental and DFT studies [J]. Journal of Hazardous Materials, 2021, 412: 125187. doi: 10.1016/j.jhazmat.2021.125187
[51] ZHAO G K, ZHU H W. Cation-π interactions in graphene-containing systems for water treatment and beyond [J]. Advanced Materials (Deerfield Beach, Fla. ), 2020, 32(22): e1905756. doi: 10.1002/adma.201905756
[52] 张志森, 王琦, 陈尔余. 自由能计算方法及其在生物大分子体系中的适用性问题 [J]. 中国科学:化学, 2014, 44(6): 854-863. doi: 10.1360/N032014-00005 ZHANG Z S, WANG Q, CHEN E Y. Free energy calculation and its application in bio-complex system [J]. Scientia Sinica (Chimica), 2014, 44(6): 854-863(in Chinese). doi: 10.1360/N032014-00005
[53] KALINICHEV A G, KIRKPATRICK R J. Molecular dynamics simulation of cationic complexation with natural organic matter [J]. European Journal of Soil Science, 2007, 58(4): 909-917. doi: 10.1111/j.1365-2389.2007.00929.x
[54] ALLEN M P. Molecular graphics and the computer simulation of liquid crystals [J]. Molecular Simulation, 1989, 2(4/5/6): 301-306.
[55] 赵超锋, 金佳人, 霍英忠, 等. 氧化石墨烯吸附水体中酚类有机污染物的分子动力学模拟 [J]. 无机材料学报, 2020, 35(3): 277-285. doi: 10.15541/jim20190377 ZHAO C F, JIN J R, HUO Y Z, et al. Adsorption of phenolic organic pollutants on graphene oxide: Molecular dynamics study [J]. Journal of Inorganic Materials, 2020, 35(3): 277-285(in Chinese). doi: 10.15541/jim20190377
[56] SHANG J J, YANG Q S, YAN X H, et al. Ionic adsorption and desorption of CNT nanoropes [J]. Nanomaterials, 2016, 6(10): 177. doi: 10.3390/nano6100177
[57] DEZFOLI A R A, MEHRABIAN M A, HASHEMIPOUR H. Study of interaction energies in zinc ion adsorption on charged carbon nano-tubes using molecular dynamics simulation [J]. Journal of Computational and Theoretical Nanoscience, 2013, 10(10): 2411-2417. doi: 10.1166/jctn.2013.3223
[58] ANSARI DEZFOLI A R, MEHRABIAN M A, HASHEMIPOUR H. Comparative study of Zn(II) and Cd(II) ions adsorption on charged carbon nano tubes: Molecular dynamics approach [J]. Adsorption, 2013, 19(6): 1253-1261. doi: 10.1007/s10450-013-9567-7
[59] ANITHA K, NAMSANI S, SINGH J K. Removal of heavy metal ions using a functionalized single-walled carbon nanotube: A molecular dynamics study [J]. The Journal of Physical Chemistry A, 2015, 119(30): 8349-8358. doi: 10.1021/acs.jpca.5b03352
[60] SAHU P, SINGHA DEB A K, ALI S K M, et al. Tailoring of carbon nanotubes for the adsorption of heavy metal ions: Molecular dynamics and experimental investigations [J]. Molecular Systems Design & Engineering, 2018, 3(6): 917-929.
[61] POORSARGOL M, RAZMARA Z, AMIRI M M. The role of hydroxyl and carboxyl functional groups in adsorption of copper by carbon nanotube and hybrid graphene-carbon nanotube: Insights from molecular dynamic simulation [J]. Adsorption, 2020, 26(3): 397-405. doi: 10.1007/s10450-020-00214-7