A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: A DFT study
Tài liệu tham khảo
Sun, 2012, Agricultural non-point source pollution in China: causes and mitigation measures, Ambio, 41, 370, 10.1007/s13280-012-0249-6
Mallin, 2003, Industrialized animal production-a major source of nutrient and microbial pollution to aquatic ecosystems, Popul. Environ., 24, 369, 10.1023/A:1023690824045
Katuwal, 2009, Biogas: A promising renewable technology and its impact on rural households in Nepal, Renew. Sustain. Energy Rev., 13, 2668, 10.1016/j.rser.2009.05.002
Abbasi, 2000, The likely adverse environmental impacts of renewable energy sources, Appl. Energy, 65, 121, 10.1016/S0306-2619(99)00077-X
Andersson, 2004, Occurrence and abatement of volatile sulfur compounds during biogas production, J. Air Waste Manage., 54, 855, 10.1080/10473289.2004.10470953
Yaacob, 2009, Comparative study of the gasochromic performance of Pd/WO3 and Pt/WO3 nanotextured thin films for low concentration hydrogen sensing, IEEE Sens., 1, 304
Llobet, 2003, Gas sensors using carbon nanomaterials: A review, Sens. Actuators B: Chem., 179, 32, 10.1016/j.snb.2012.11.014
Rubeš, 2010, DFT/CC investigation of physical adsorption on a graphite (0001) surface, Phys. Chem. Chem. Phys., 12, 6438, 10.1039/c001155j
Yang, 2006, Density-functional calculation of methane adsorption on graphite (0001), Phys. Rev. B, 73, 165407, 10.1103/PhysRevB.73.165407
Thierfelder, 2011, Methane adsorption on graphene from first principles including dispersion interaction, Surf. Sci., 605, 746, 10.1016/j.susc.2011.01.012
Arellano, 2002, Interaction of molecular and atomic hydrogen with (5, 5) and (6, 6) single-wall carbon nanotubes, J. Chem. Phys., 117, 2281, 10.1063/1.1488595
Narehood, 2003, Diffusion of H2 adsorbed on single-walled carbon nanotubes, Phys. Rev. B, 67, 205409, 10.1103/PhysRevB.67.205409
Pradhan, 2002, Experimental probes of the molecular hydrogen–carbon nanotube interaction, Physica B, 323, 115, 10.1016/S0921-4526(02)00994-8
Cinke, 2003, CO2 adsorption in single-walled carbon nanotubes, Chem. Phys. Lett., 376, 761, 10.1016/S0009-2614(03)01124-2
Lee, 2013, Theoretical investigation of CO2 adsorption on graphene, Bull. Korean Chem. Soc., 34, 3022, 10.5012/bkcs.2013.34.10.3022
Pakhare, 2014, A review of dry (CO2) reforming of methane over noble metal catalysts, Chem. Soc. Rev., 43, 7813, 10.1039/C3CS60395D
López-Corral, 2010, Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes, Int. J. Hydrogen Energy, 35, 2377, 10.1016/j.ijhydene.2009.12.155
Giovanni, 2012, (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis, Nanoscale, 4, 5002, 10.1039/c2nr31077e
Rad, 2016, Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: a first principles study, Appl. Surf. Sci., 360, 1041, 10.1016/j.apsusc.2015.11.126
Novoselov, 2004, Electric field effect in atomically thin carbon films, Science, 306, 666, 10.1126/science.1102896
Yavari, 2012, Graphene-based chemical sensors, J. Phys. Chem. Lett., 3, 1746, 10.1021/jz300358t
Shen, 2010, One step synthesis of graphene oxide−magnetic nanoparticle composite, J. Phys. Chem. C, 114, 1498, 10.1021/jp909756r
Suarez-Martinez, 2009, Transition metal deposition on graphene and carbon nanotubes, J. Nanosci. Nanotechnol., 9, 6171, 10.1166/jnn.2009.1557
Sen, 2013, Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study, Int. J. Hydrogen Energy, 38, 3041, 10.1016/j.ijhydene.2012.12.113
Liu, 2012, Palladium nanoparticles/defective graphene composites as oxygen reduction electrocatalysts: a first-principles study, J. Phys. Chem. C, 116, 2710, 10.1021/jp2096983
Jia, 2013, Oxidation of Pdn (n=1–5) clusters on single vacancy graphene: A first-principles study, Comput. Theor. Chem., 1020, 91, 10.1016/j.comptc.2013.07.029
Araujo, 2012, Defects and impurities in graphene-like materials, Mater. Today, 15, 98, 10.1016/S1369-7021(12)70045-7
Jalkanen, 2007, A computational study of the adsorption of small Ag and Au nanoclusters on graphite, J. Phys. Chem. A, 111, 12317, 10.1021/jp074969m
Luo, 2011, Pyridinic N doped graphene: synthesis, electronic structure, and electrocatalytic property, J. Mater. Chem., 21, 8038, 10.1039/c1jm10845j
Delley, 1990, An all-electron numerical method for solving the local density functional for polyatomic molecules, J. Chem. Phys., 92, 508, 10.1063/1.458452
Delley, 2000, From molecules to solids with the DMol3 approach, J. Chem. Phys., 113, 7756, 10.1063/1.1316015
Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865
Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758
Kohn, 1965, Self-consistent equations including exchange and correlation effects, Phys. Rev., 1140, A1133, 10.1103/PhysRev.140.A1133
Perdew, 1992, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B, 45, 13244, 10.1103/PhysRevB.45.13244
Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188
Zhao, 2017, Density functional investigation of mercury and arsenic adsorption on nitrogen doped graphene decorated with palladium clusters: a promising heavy metal sensing material in farmland, Appl. Surf. Sci., 399, 55, 10.1016/j.apsusc.2016.12.084
Rangel, 2014, Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters, Int. J. Hydrogen Energy, 39, 6558, 10.1016/j.ijhydene.2014.02.062
Chen, 2012, Transition-metal dispersion on carbon-doped boron nitride nanostructures: applications for high-capacity hydrogen storage, Phys. Rev. B, 86, 045459, 10.1103/PhysRevB.86.045459
Ghosh, 2014, Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets, J. Mater. Chem. C, 2, 7943, 10.1039/C4TC01385A
Ghosh, 2014, Transition metal embedded two-dimensional C3N4–graphene nanocomposite: a multifunctional material, J. Phys. Chem. C, 118, 15487, 10.1021/jp503367v
Ma, 2015, Graphyne as a promising substrate for the noble-metal single-atom catalysts, Carbon, 95, 756, 10.1016/j.carbon.2015.09.008
David, 2001
Kim, 2006, Nondissociative adsorption of H2 molecules in light-element-doped fullerenes, Phys. Rev. Lett., 96, 016102, 10.1103/PhysRevLett.96.016102
Gao, 2007, Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials, J. Phys. Condens. Matter., 19, 386220, 10.1088/0953-8984/19/38/386220
Krasnov, 2007, Clustering of Sc on SWNT and reduction of hydrogen uptake: ab-initio all-electron calculations, J. Phys. Chem. C, 111, 17977, 10.1021/jp077264t
Zhao, 2008, Boron-based organometallic nanostructures: hydrogen storage properties and structure stability, Nano Lett., 8, 157, 10.1021/nl072321f