Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation
Source abstract
Abstract
Abstract The geometrical and electronic parameters for the interaction of two toxic heavy metals, namely: cadmium (Cd) and lead (Pb), on graphene and graphene oxide (GO) surfaces are investigated by using local Gaussian type basis sets and the hybrid PBE0 functional as implemented in the CRYSTAL code. The role of including long-range dispersion (D3) contribution as well as the basis set superposition error (BSSE) on the adsorption process is found to be crucial in the description of such interactions. Generally, Cd and Pb adatoms are found to be adsorbed more strongly on GO rather than pristine graphene due to the incorporation of oxygen functional groups (epoxy and/or hydroxyl) on the surface. Moreover, Pb has interestingly been found to play as an electron donor and to form covalent bonding with the GO surface. Such findings could have an impact in water treatment applications using graphene-based nanomaterials.
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Research context
OpenAlex topics: Graphene research and applications · Graphene and Nanomaterials Applications · Electrostatics and Colloid Interactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (69)
Show source-provided references
1. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
2. Graphene: Electronic and photonic properties and devices10.1021/nl102824h ↗
3. Ultrahigh electron mobility in suspended graphene10.1016/j.ssc.2008.02.024 ↗
4. Approaching ballistic transport in suspended graphene10.1038/nnano.2008.199 ↗
5. Graphene: Status and prospects10.1126/science.1158877 ↗
6. Graphene-based composites10.1039/C1CS15078B ↗
7. Graphene-based smart materials10.1038/natrevmats.2017.46 ↗
8. A dft study of h2co and hcn adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets10.1007/s11224-017-1013-0 ↗
9. Detection of individual gas molecules adsorbed on graphene10.1038/nmat1967 ↗
10. A computational study of the interaction of graphene structures with biomolecular units10.1039/C6CP00545D ↗
11. Graphene in photocatalysis: A review10.1002/smll.201600382 ↗
12. Graphene-based nanomaterials for catalysis10.1021/acs.iecr.6b05048 ↗
13. Improving platinum catalyst binding energy to graphene through nitrogen doping10.1016/j.cplett.2009.09.074 ↗
14. Opening the band gap of graphene through silicon doping for the improved performance of graphene/gaas heterojunction solar cells10.1039/C5NR06345K ↗
15. The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene10.1039/C1CP23153G ↗
16. Graphene-based quantum electronics10.1016/j.pquantelec.2009.08.001 ↗
17. Graphene-based ultracapacitors10.1021/nl802558y ↗
18. Logic gates with a single graphene transistor10.1063/1.3079663 ↗
19. Antioxidant chemistry of graphene-based materials and its role in oxidation protection technology10.1039/C4NR03275F ↗
20. Graphene-based nanomaterials: Biological and medical applications and toxicity10.2217/nnm.15.65 ↗
21. Aqueous removal of inorganic and organic contaminants by graphene-based nanoadsorbents: A review10.1016/j.chemosphere.2018.09.033 ↗
22. Carbon-based nanomaterials for removal of chemical and biological contaminants from water: A review of mechanisms and applications10.1016/j.carbon.2015.04.043 ↗
23. Environmental applications using graphene composites: Water remediation and gas adsorption10.1039/c3nr33708a ↗
24. Utility of adsorbents in the purification of drinking water: A review of characterization, efficiency and safety evaluation of various adsorbents
25. Adsorptive remediation of environmental pollutants using novel graphene-based nanomaterials10.1016/j.cej.2013.04.070 ↗
26. A brief review of graphene-based material synthesis and its application in environmental pollution management10.1007/s11434-012-4986-5 ↗
27. A review on heavy metal ions adsorption from water by graphene oxide and its composites10.1016/j.molliq.2017.01.064 ↗
28. Adsorption of metals onto graphene oxide: Surface complexation modeling and linear free energy relationships10.1016/j.colsurfa.2015.05.026 ↗
29. A facile method of synthesizing ammonia modified graphene oxide for efficient removal of uranyl ions from aqueous medium10.1039/C5RA10555B ↗
30. Covalent synthesis of three-dimensional graphene oxide framework (gof) membrane for seawater desalination10.1016/j.desal.2016.04.030 ↗
31. Dft calculation for adatom adsorption on graphene
32. Transition metal adatoms on graphene: A systematic density functional study10.1016/j.carbon.2015.08.072 ↗
33. Metals on graphene: Correlation between adatom adsorption behavior and growth morphology10.1039/c2cp40527j ↗
34. Metal nanostructure formation on graphene: Weak versus strong bonding10.1002/adma.201100412 ↗
35. On the interaction of toxic heavy metals (cd, hg, pb) with graphene quantum dots and infinite graphene10.1038/s41598-017-04339-8 ↗
36. Density functional theory study of adsorption properties of non-carbon, carbon and functionalized graphene surfaces towards the zinc and lead atoms10.1016/j.physe.2018.08.010 ↗
37. Modeling of graphite oxide10.1021/ja8021686 ↗
38. Insights into the origin of the excited transitions in graphene quantum dots interacting with heavy metals in different media10.1039/C7CP04711H ↗
39. Quantum-mechanical condensed matter simulations with crystal10.1002/wcms.1360 ↗
40. Dovesi · 2017
41. Toward reliable density functional methods without adjustable parameters: The pbe0 model10.1063/1.478522 ↗
42. Why does the b3lyp hybrid functional fail for metals?10.1063/1.2747249 ↗
43. Energy band gaps and lattice parameters evaluated with the heyd-scuseria-ernzerhof screened hybrid functional10.1063/1.2085170 ↗
44. Small-core multiconfiguration-dirac–hartree–fock-adjusted pseudopotentials for post-d main group elements: Application to pbh and pbo10.1063/1.1305880 ↗
45. Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea10.1063/1.467882 ↗
46. Electronic population analysis on lcao–mo molecular wave functions. I10.1063/1.1740588 ↗
47. A test of the hirshfeld definition of atomic charges and moments10.1007/BF01113058 ↗
48. Crysplot: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids10.1002/jcc.25858 ↗
49. A consistent and accurate ab initio parametrization of density functional dispersion correction (dft-d) for the 94 elements h-pu10.1063/1.3382344 ↗
50. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors10.1080/00268977000101561 ↗
51. An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile tio2(110) surface10.1016/j.commatsci.2011.02.011 ↗
52. Migration of adatom adsorption on graphene using dft calculation10.1016/j.ssc.2010.10.036 ↗
53. First-principles study of the iva group atoms adsorption on graphene10.1063/1.3437640 ↗
54. First principles study of the binding of 4d and 5d transition metals to graphene10.1021/jp107669b ↗
55. First-principles study of metal adatom adsorption on graphene10.1103/PhysRevB.77.235430 ↗
56. Density functional theory calculations on transition metal atoms adsorbed on graphene monolayers10.1016/j.apsusc.2016.10.144 ↗
57. Density functional theory calculations on alkali and the alkaline ca atoms adsorbed on graphene monolayers10.1016/j.apsusc.2017.04.010 ↗
58. Strong dependence of band-gap opening at the dirac point of graphene upon hydrogen adsorption periodicity10.1103/PhysRevB.82.235418 ↗
59. Tailoring the electronic structure of graphene for catalytic and nanoelectronic applications
60. Long-range interactions between substitutional nitrogen dopants in graphene: Electronic properties calculations10.1103/PhysRevB.86.045448 ↗
61. Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects10.1021/acs.jpcc.5b01471 ↗
62. A new structural model for graphite oxide10.1016/S0009-2614(98)00144-4 ↗
63. Structure of graphite oxide revisited10.1021/jp9731821 ↗
64. Nmr-based structural modeling of graphite oxide using multidimensional 13c solid-state nmr and ab initio chemical shift calculations10.1021/ja9030243 ↗
65. Revisiting graphene oxide chemistry via spatially-resolved electron energy loss spectroscopy10.1021/acs.chemmater.6b00590 ↗
66. Study of oxygen-containing groups in a series of graphite oxides: Physical and chemical characterization10.1016/0008-6223(95)00120-3 ↗
67. Theoretical insights into the structures of graphene oxide and its chemical conversions between graphene10.1166/jctn.2011.1972 ↗
68. Graphite oxide as a photocatalyst for hydrogen production from water10.1002/adfm.201000274 ↗
69. Analysis of energy gap opening in graphene oxide10.1088/1742-6596/526/1/012003 ↗