Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

References

• Y.Z. Abdullahi, T.L. Yoon, M.M. Halim, M.R. Hashim, M.Z.M. Jafri, and L.T. Leng, Geometric and electric properties of graphitic carbon nitride sheet with embedded single manganese atom under bi-axial tensile strain, Curr. Appl. Phys. 16 (2016), p. 809.10.1016/j.cap.2016.04.019
   Web of Science ®Google Scholar
• S. Zhang, R. Chi, C. Li, and Y. Jia, Structural, electronic and magnetic properties of 3d transition metals embedded graphene-like carbon nitride sheet: A DFT+ U study, Phys. Lett. A. 380 (2016), p. 1373.10.1016/j.physleta.2016.01.051
   Web of Science ®Google Scholar
• D. Ghosh, G. Periyasamy, B. Pandey, and S.K. Pati, Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets, J. Mater. Chem. C. 2 (2014), pp. 7943.10.1039/C4TC01385A
   Web of Science ®Google Scholar
• A. AlZahrani, Theoretical investigation of manganese adsorption on graphene and graphane: A first-principles comparative study, Phys. B Condens. Matter. 407 (2012), p. 992.10.1016/j.physb.2011.12.127
   Web of Science ®Google Scholar
• Y.Z. Abdullahi, M. Rahman, S. Abubakar, and H. Setiyanto, Low coverage palladium adsorption on graphene: First principles study, Quantum Matter 4 (2015), p. 430.10.1166/qm.2015.1215
   Google Scholar
• F. Ersan, Ö. Arslanalp, G. Gökoğlu, and E. Aktürk, Effect of adatoms and molecules on the physical properties of platinum-doped and-substituted silicene: A first-principles investigation, Appl. Surf. Sci. 371 (2016), p. 314.10.1016/j.apsusc.2016.02.225
   Web of Science ®Google Scholar
• M. Rahman, Y.Z. Abdullahi, A. Shuaibu, S. Abubakar, H. Zainuddin, R. Muhida, and H. Setiyanto, Density functional study of structural stabilities, electric and magnetic properties of vanadium adsorption on graphene, J. Comput. Theor. Nanosci. 12 (2015), p. 1995.10.1166/jctn.2015.3713
   Google Scholar
• Z. Zhang, Z. Geng, D. Cai, T. Pan, Y. Chen, L. Dong, and T. Zhou, Structure, electronic and magnetic properties of hexagonal boron nitride sheets doped by 5d transition metal atoms: First-principles calculations and molecular orbital analysis, Phys. E. 65 (2015), p. 24.10.1016/j.physe.2014.08.007
   Google Scholar
• Y. Yagi, T.M. Briere, M.H. Sluiter, V. Kumar, A.A. Farajian, and Y. Kawazoe, Stable geometries and magnetic properties of single-walled carbon nanotubes doped with 3 d transition metals: A first-principles study, Phys. Rev. B. 69 (2004), p. 603.10.1103/PhysRevB.69.075414
   Web of Science ®Google Scholar
• E. Kroke, M. Schwarz, E. Horath-Bordon, P. Kroll, B. Noll, and A.D. Norman, Tri-s-triazine derivatives. Part I. From trichloro-tri-s-triazine to graphitic C3N4 structures, New J. Chem. 26 (2002), p. 508.10.1039/b111062b
   Web of Science ®Google Scholar
• M. Asadpour, S. Malakpour, M. Faghihnasiri, and B. Taghipour, Mechanical properties of two-dimensional graphyne sheet, analogous system of BN sheet and graphyne-like BN sheet, Solid State Commun. 46 (2015), p. 212.
   Google Scholar
• Y.Z. Abdullahi, T.L. Yoon, M.M. Halim, M.R. Hashim, M.Z.M. Jafri, and L.T. Leng, Theoretical studies on mechanical and electronic properties of s-triazine sheet, Philos. Mag. 97 (2017), p. 2077.10.1080/14786435.2017.1328135
   Web of Science ®Google Scholar
• Y.Z. Abdullahi, T.L. Yoon, M.M. Halim, M.R. Hashim, and T.L. Lim, Mechanical and electronic properties of graphitic carbon nitride sheet: First-principles calculations, Solid State Commun. 248 (2016), p. 144.10.1016/j.ssc.2016.10.005
   Web of Science ®Google Scholar
• Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, and M.S. Strano, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Nat. Nanotechnol. 7 (2012), p. 699.10.1038/nnano.2012.193
   PubMed Web of Science ®Google Scholar
• X.-H. Li, X. Wang, and M. Antonietti, Mesoporous gC3N4 nanorods as multifunctional supports of ultrafine metal nanoparticles: hydrogen generation from water and reduction of nitrophenol with tandem catalysis in one step, Chem. Sci. 3 (2012), p. 2170.10.1039/c2sc20289a
   Web of Science ®Google Scholar
• J. Zhang, M. Grzelczak, Y. Hou, K. Maeda, K. Domen, X. Fu, M. Antonietti, and X. Wang, Photocatalytic oxidation of water by polymeric carbon nitride nanohybrids made of sustainable elements, Chem. Sci. 3 (2012), p. 443.10.1039/C1SC00644D
   Web of Science ®Google Scholar
• X. Zhang, X. Xie, H. Wang, J. Zhang, B. Pan, and Y. Xie, Enhanced photoresponsive ultrathin graphitic-phase C3N4 nanosheets for bioimaging, J. Am. Chem. Soc. 135 (2012), p. 18.
   PubMed Web of Science ®Google Scholar
• X. Zhang, H. Wang, H. Wang, Q. Zhang, J. Xie, Y. Tian, J. Wang, and Y. Xie, Single-layered graphitic-C3N4 quantum dots for two-photon fluorescence imaging of cellular nucleus, Adv. Mater. 26 (2014), p. 4438.10.1002/adma.v26.26
   PubMed Web of Science ®Google Scholar
• A. Du, S. Sanvito, and S.C. Smith, First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride, Phys. Rev. Lett. 108 (2012), p. 197207.10.1103/PhysRevLett.108.197207
   PubMed Web of Science ®Google Scholar
• I. Choudhuri, P. Garg, and B. Pathak, TM@ gt-C3N3 monolayers: High-temperature ferromagnetism and high anisotropy, J. Mater. Chem. C. 4 (2016), p. 8253.10.1039/C6TC03030 K
   Web of Science ®Google Scholar
• S. Sun, G. Zhang, N. Gauquelin, N. Chen, J. Zhou, S. Yang, W. Chen, X. Meng, D. Geng, and M.N. Banis, Single-atom catalysis using Pt/graphene achieved through atomic layer deposition, Sci. Rep. 3 (2013), p. 1775.
   Web of Science ®Google Scholar
• Y. Ji, H. Dong, H. Lin, L. Zhang, T. Hou, and Y. Li, Heptazine-based graphitic carbon nitride as an effective hydrogen purification membrane, RSC Adv. 6 (2016), p. 52377.10.1039/C6RA06425F
   Web of Science ®Google Scholar
• Z. Ma, X. Zhao, Q. Tang, and Z. Zhou, Computational prediction of experimentally possible gC3N3 monolayer as hydrogen purification membrane, Int. J. Hydrogen Energy. 39 (2014), p. 5037.10.1016/j.ijhydene.2014.01.046
   Web of Science ®Google Scholar
• D. Ma, Q. Wang, X. Yan, X. Zhang, C. He, D. Zhou, Y. Tang, Z. Lu, and Z. Yang, 3d transition metal embedded C2 N monolayers as promising single-atom catalysts: A first-principles study, Carbon 105 (2016), p. 463.10.1016/j.carbon.2016.04.059
   Web of Science ®Google Scholar
• J. Sirijaraensre and J. Limtrakul, Hydrogenation of CO2 to formic acid over a Cu-embedded graphene: A DFT study, Appl. Surf. Sci. 364 (2016), p. 241.10.1016/j.apsusc.2015.12.117
   Web of Science ®Google Scholar
• P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, and I. Dabo, QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter. 21 (2009), p. 395502.10.1088/0953-8984/21/39/395502
   PubMed Web of Science ®Google Scholar
• P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys Rev. 136 (1964), p. B864.10.1103/PhysRev.136.B864
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), p. 3865.10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Phys. Rev. B. 41 (1990), p. 7892.10.1103/PhysRevB.41.7892
   PubMed Web of Science ®Google Scholar
• N. Marzari, D. Vanderbilt, A. De Vita, and M. Payne, Thermal contraction and disordering of the Al (1 1 0) surface, Phys. Rev. Lett. 82 (1999), p. 3296.10.1103/PhysRevLett.82.3296
   Web of Science ®Google Scholar
• H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B. 13 (1976), p. 5188.10.1103/PhysRevB.13.5188
   Web of Science ®Google Scholar
• E. Cadelano, P.L. Palla, S. Giordano, and L. Colombo, Elastic properties of hydrogenated graphene, Phys. Rev. B. 82 (2010), p. 235414.10.1103/PhysRevB.82.235414
   Web of Science ®Google Scholar
• K. Srinivasu, B. Modak, and S.K. Ghosh, Improving the photocatalytic activity of s-triazine based graphitic carbon nitride through metal decoration: An ab initio investigation, Phys. Chem. Chem. Phys. 18 (2016), p. 26466.10.1039/C6CP03126A
   PubMed Web of Science ®Google Scholar
• P.O. Löwdin, On the non‐orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals, J. Chem. Phys 18 (1950), p. 365.10.1063/1.1747632
   Web of Science ®Google Scholar
• Q. Deng, L. Zhao, X. Gao, M. Zhang, Y. Luo, and Y. Zhao, Single layer of polymeric cobalt phthalocyanine: Promising low-cost and high-activity nanocatalysts for CO oxidation, Small 9 (2013), p. 3506.10.1002/smll.v9.20
   PubMed Web of Science ®Google Scholar
• Y.Z. Abdullahi, T.L. Yoon, M.M. Halim, M.R. Hashim, L.T. Leng, and K. Uebayashi, Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations, Phys. lett. A. 381 (2017), p. 3664.
   Web of Science ®Google Scholar