Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation

1. Improving hydrogen storage capacity of MOF by functionalization of the organic linker with lithium atoms10.1021/nl072941g ↗

2. Hydrogen storage in carbon nanotubes through the formation of stable CH bonds10.1021/nl072325k ↗

3. Interaction of SO2 and SO3 on Terthiophene (as a model of polythiophene gas sensor): DFT calculations10.1016/j.cplett.2015.08.062 ↗

4. Adhesion and electronic structure of graphene on hexagonal boron nitride substrates

5. Graphene: the new two-dimensional nanomaterial10.1002/anie.200901678 ↗

6. Graphene-based materials: synthesis and gas sorption, storage and separation10.1016/j.pmatsci.2014.10.004 ↗

7. Theoretical investigation of CO 2 adsorption on graphene10.5012/bkcs.2013.34.10.3022 ↗

8. Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study10.1103/PhysRevB.77.125416 ↗

9. Enhancement of CO detection in Al-doped graphene10.1016/j.cplett.2008.07.039 ↗

10. Theoretical study of the binding of a metal-doped graphene sheet and carbon nanotubes with dioxin10.1021/ja0509681 ↗

11. Density functional theory prediction for the diffusion of lithium on the boron-doped graphene surface10.1016/j.apsusc.2011.02.135 ↗

12. Lewis acid-base surface interaction of some boron compounds with N-doped graphene; first-principles study10.1016/j.cap.2015.07.018 ↗

13. Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: ab initio study10.1016/j.apsusc.2015.07.113 ↗

14. Al-doped graphene as sensitive nanostructure sensor for some ether molecules: ab-initio study of adsorption10.1016/j.synthmet.2015.08.016 ↗

15. First-principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations10.1016/j.apsusc.2015.09.168 ↗

16. Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O10.1016/j.synthmet.2015.09.026 ↗

17. Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations10.1016/j.susc.2015.10.036 ↗

18. Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: a first-principles study Appl10.1016/j.apsusc.2015.11.126 ↗

19. Noble metal (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis10.1039/c2nr31077e ↗

20. A study of graphene decorated with metal nanoparticles10.1016/j.cplett.2010.07.091 ↗

21. Graphene decoration with metal nanoparticles: towards easy integration for sensing applications10.1039/C1NR11537E ↗

22. The rise of graphene10.1038/nmat1849 ↗

23. Sensing properties of multiwalled carbon nanotubes grown in MW plasma torch: electronic and electrochemical behaviour, gas sensing, field emission, IR absorption10.3390/s150202644 ↗

24. Single-walled carbon nanotube/metalloporphyrin composites for the chemiresistive detection of amines and meat spoilage10.1002/anie.201501434 ↗

25. Adsorption of H2O, NH3, CO, NO2, and NO on graphene: a first-principles study10.1103/PhysRevB.77.125416 ↗

26. Enhancement of CO detection in Al-doped graphene10.1016/j.cplett.2008.07.039 ↗

27. Balance between physical and chemical interactions of second-row diatomic molecules with graphene sheet10.1016/j.spmi.2016.12.015 ↗

28. Nanocarbon-based gas sensors: progress and challenges10.1039/c3ta13823b ↗

29. Enhancement of hydrogen storage capacity of carbon nanotubes via spill-over from vanadium and palladium nanoparticles10.1016/j.cplett.2005.07.020 ↗

30. Hydrogen storage in Ni nanoparticle-dispersed multiwalled carbon nanotubes10.1021/jp044727b ↗

31. Significantly enhanced hydrogen storage in metal-organic frameworks via spillover10.1021/ja056831s ↗

32. Density functional theory prediction for the diffusion of lithium on the boron-doped graphene surface10.1016/j.apsusc.2011.02.135 ↗

33. Lewis acid-base surface interaction of some boron compounds with N-doped graphene: a first-principles study10.1016/j.cap.2015.07.018 ↗

34. Application of carbon nanostructures towards SO2 and SO3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

35. Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: ab initio study10.1016/j.apsusc.2015.07.113 ↗

36. Al-doped graphene as sensitive nanostructure sensor for some ether molecules: ab-initio study of adsorption10.1016/j.synthmet.2015.08.016 ↗

37. First-principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations10.1016/j.apsusc.2015.09.168 ↗

38. Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O10.1016/j.synthmet.2015.09.026 ↗

39. Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations10.1016/j.susc.2015.10.036 ↗

40. Metal decorated graphene nanosheets as immobilization matrix for amperometric glucose biosensor10.1016/j.snb.2009.11.022 ↗

41. Noble metal (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis10.1039/c2nr31077e ↗

42. Graphene decoration with metal nanoparticles: towards easy integration for sensing applications10.1039/C1NR11537E ↗

43. A study of graphene decorated with metal nanoparticles10.1016/j.cplett.2010.07.091 ↗

44. Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes10.1016/j.ijhydene.2009.12.155 ↗

45. Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations10.1088/0953-8984/22/44/445301 ↗

46. Density functional theory study of B- and Si-doped carbons and their adsorption interactions with sulfur compounds10.1002/cey2.489 ↗

47. A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene

48. A DFT study of adsorption properties of SO2, SOF2, and SO2F2 on ZnO/CuO doped graphene10.1016/j.diamond.2022.109103 ↗

49. Density functional theory study on the electronic, optical and adsorption properties of Ti-, Fe- and Ni-doped graphene10.1016/j.diamond.2022.109290 ↗

50. DFT investigation of transition metal-doped graphene for the adsorption of HCl gas10.1016/j.diamond.2023.109995 ↗

51. Investigating the synergistic effect of sulfur and nitrogen co-doping in graphene for enhanced CO2 reduction to CO: a computational study10.1016/j.diamond.2023.110310 ↗

52. Elucidating the optoelectronic properties ag, au and Pd doped graphene oxide using a DFT approach10.1016/j.diamond.2024.111151 ↗

53. Adsorption and gas sensitivity properties of graphene and Rh-decorated graphene towards SF6 decomposed gases: a DFT study10.1016/j.diamond.2024.111163 ↗

54. DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes10.1016/j.physleta.2014.05.016 ↗

55. Theoretical study of graphyne-γ doped with N atoms: the quest for novel catalytic materials10.1016/j.fuel.2018.07.096 ↗

56. A novel high-performance methane sensor based on Ti-decorated 2D γ-graphyne: a dispersion-corrected DFT insight10.1016/j.matchemphys.2020.123808 ↗

57. Terthiophene as a model sensor for some atmospheric gases: theoretical study

58. Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations10.1016/j.snb.2015.06.019 ↗

59. Interaction of methanol with some aniline and pyrrole derivatives: DFT calculations10.1016/j.synthmet.2015.08.021 ↗

60. Interaction of SO2 and SO3 on Terthiophene (as a model of polythiophene gas sensor): DFT calculations10.1016/j.cplett.2015.08.062 ↗

61. First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations10.1007/s00894-015-2814-y ↗

62. Application of polythiophene to methanol vapour detection: an ab initio study10.1007/s00894-015-2832-9 ↗

63. The role of exact exchange10.1063/1.464913 ↗

64. Density-functional exchange-energy approximation with correct asymptotic behaviour10.1103/PhysRevA.38.3098 ↗

65. A new mixing of Hartree–Fock and local density-functional theories10.1063/1.464304 ↗

66. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian 09, RevisionA.02, Gaussian, Inc., Wallingford CT, 2016.

67. Ab-initio effective core potentials for molecular calculations. Potentials for K to au including the outermost core orbitals10.1063/1.448975 ↗

68. Ab-initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to hg10.1063/1.448799 ↗

69. Ab-initio effective core potentials for molecular calculations. Potentials for main group elements Na to bi10.1063/1.448800 ↗

70. Self-consistent molecular orbital Methods. XII. Further extensions of Gaussian-type basis sets for use in molecular orbital studies of organic molecules10.1063/1.1677527 ↗

71. Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory10.1080/00268977400100171 ↗

72. The influence of polarization functions on molecular orbital hydrogenation energies10.1007/BF00533485 ↗

73. An extended Gaussian-type basis for molecular-orbital studies of organic molecules10.1063/1.1674902 ↗

74. Structural analysis and chemical descriptors analysis of 4-aminopyridine adsorbed on M4 (M = co, Ni, cu) clusters: a DFT study10.1002/vjch.202100150 ↗

75. Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: a DFT study10.1016/j.chphi.2023.100415 ↗

76. Organometallic tin monochalcogenides [SnX (X = O, S, Se, and Te)] as alternative ligands for carbonyls: a DFT study10.1016/j.comptc.2024.114514 ↗

77. A DFT study on structural and bonding analysis of transition-metal carbonyls [M(CO)4] with terminal silicon chalcogenides complexes [M(CO)3SiX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te)10.1016/j.comptc.2023.114214 ↗

78. Exploring the Fe doped borazine system as a promising CFC adsorbent: a DFT study10.1016/j.comptc.2022.113903 ↗

79. Multiwfn: a multifunctional wavefunction analyzer10.1002/jcc.22885 ↗

80. Pt-decorated graphene as superior media for H2S adsorption: a first-principles study10.1016/j.apsusc.2012.08.083 ↗

81. Investigation of donor-acceptor interactions: a charge decomposition analysis using fragment molecular orbitals10.1021/j100023a009 ↗

82. Generalized charge decomposition analysis (GCDA) method10.12677/JAPC.2015.44013 ↗

83. Mechanism of N2O reduction by the μ4-S tetranuclear CuZ cluster of nitrous oxide reductase10.1021/ja055856o ↗

84. The ORCA program system10.1002/wcms.81 ↗

85. The ORCA quantum chemistry program package10.1063/5.0004608 ↗

86. Balanced basis sets of split valences, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy10.1039/b508541a ↗

87. DFT investigation on the complexation of β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin as recognition hosts with trichloroethylene10.3390/atoms11120153 ↗

88. DFT-D4 insight into the inclusion of amphetamine and methamphetamine in cucurbit [7] uril: energetic, Structural and Biosensing Properties10.3390/molecules26247479 ↗