A DFT Study of Hydrogen Adsorption onto Graphene: Effect of Nitrogen Doping
| Authors | I.K. Petrushenko |
| Affiliations | Physical and Technical Institute, Irkutsk National Research Technical University, 83, Lermontov St., 664074 Irkutsk, Russia |
| Е-mail | igor.petrushenko@istu.edu |
| Issue | Volume 9, Year 2017, Number 3 |
| Dates | Received 01 March 2017; revised manuscript received 08 May 2017; published online 30 June 2017 |
| Citation | I.K. Petrushenko, J. Nano- Electron. Phys. 9 No 3, 03018 (2017) |
| DOI | 10.21272/jnep.9(3).03018 |
| PACS Number(s) | 31.15.E –, 61.48.De, 68.43. – h, 68.43.Bc. |
| Keywords | Graphene (23) , Nitrogen (6) , Hydrogen (20) , DFT (34) , Adsorption (9) . |
| Annotation | Using standard GGA PBE as well as dispersion-corrected PBE-D3 and B3LYP-D3 functionals we have theoretically studied the adsorption of a hydrogen molecule onto pristine and N-doped graphene. We have found that the van der Waals interactions make an important contribution to adsorption energy (Ea) of H2. In graphene, the step-by-step substitution of carbon atoms with nitrogen modifies Ea values. All three methods used predict the considerable increase in Ea for N-doped graphene, when the horizontal configuration is considered. The results of the present study indicate that the introduction of the small number of nitrogen atoms may increase the adsorption energy in graphene, but the increment, seemingly, is dependent on the configuration of the interacting species. |
|
List of References |
Other articles from this number
1) Effect of Magnetic and Nonmagnetic Layers Parameters on Dissipation Processes in Multilayer Nanostructures with Antiferromagnetic Component [03001-1-03001-6]2) Resistivity of Graphite Intercalation Compounds with Bromine and Aluminum Chloride under the Pressure [03002-1-03002-7]
3) Structural Engineering of the Multilayer Vacuum Arc Nitride Coatings Based on Ti, Cr, Mo and Zr [03003-1-03003-6]
4) Effect of Sprayed Solution Volume on Structural and Optical Properties of Nickel Oxide Thin Films [03004-1-03004-5]
5) Preparation of Block Nanostructures on the Surface of Indium Phosphide [03005-1-03005-5]
6) Producing of Amorphous-nanocrystalline Materialsву Partial Crystallization of Metallic Glasses [03006-1-03006-4]
7) Investigating the Band Alignment of Zn(O, S) with Kesterite (Cu2ZnSnS4) Material for Photovoltaic Application [03007-1-03007-4]
8) Exploring the Structural Stability and Electronic Properties of VS2 Nanostructures – a DFT Study [03008-1-03008-4]
9) Obtaining ZnSe films in Alkaline Electrolyte [03009-1-03009-5]
10) Solution Processed AZO Thin Films Prepared from Different Source Materials [03010-1-03010-4]
11) Effect of Electrochemical Introduction of Cobalt Ions on the Properties of Carbon-porous Materials as an Electrode Component Supercapacitor [03011-1-03011-4]
12) Emission of Photon Sunder Electron Sinteraction with the Surface Nano Hetero Structures [03012-1-03012-4]
13) Modeling, Simulation and Implementation of PV Cell/Modules Using PSpice [03013-1-03013-5]
14) Tangens of Angleof Mechanical Losses of the Polyvinylchloride Filled with Nano Disperse Metals and Graphite [03014-1-03014-5]
15) The Сadmium Telluride Thin Films for Flexible Solar Cell Received by Magnetron Dispersion Method [03015-1-03015-7]
16) Cointercalate Semiconductors GaSe (InSe) with Guest Multiferroic NaNO2 + FeSO4 [03016-1-03016-7]
17) About Connectivity of Electronic and Mechanical Processes of Sound Receiving in thePiezoceramic Medium of Cylindrical Transducer in the Presence of a Flat Screen [03017-1-03017-6]
18) 1.5 μm Solid-state Lasers with Diode Pumping [03019-1-03019-6]
19) Raman Study of CVD Graphene Irradiated by Swift Heavy Ions [03020-1-03020-4]
20) A Recent Study of Excited Energy Levels of Diatomics for Modified more General Exponential Screened Coulomb Potential: Extended Quantum Mechanics [03021-1-03021-6]
21) Methodology of Determination of Physical and Mechanical Parameters of Piezoelectric Ceramics [03022-1-03022-6]
22) Gold Nanoparticles Array Growth from an Aqueous Solution on the Conductive Surface [03023-1-03023-4]
23) Influence of Surface Processing Si on the Electrical Properties of Heterostructures p-NiO/n-Si [03024-1-03024-4]
24) Study of Structural Evolution and Magnetic Behavior of Ni50Mn45Sn5 Alloy [03025-1-03025-5]
25) Formation InAs Quantum Dots in a Matrix GaAs in Kinetic Mode for CVD-method [03026-1-03026-4]
26) CdS Nanoparticles: A Facile route to Size-Controlled Synthesis of Quantum Dots on a Polymer Matrix [03027-1-03027-5]
27) Properties of the Complete Phonon Spectrum of Anisotropic One- and Three-layer Wurtzite Nanostructures [03028-1-03028-6]
28) Investigation of Thermal Stability of Red Emitting SrGd2(1 – x)Eu2xO4 Phosphors for Lighting and Display Applications [03029-1-03029-4]
29) Influence of the Space Charge on Tunneling of Electrons and Their Conductivity by the Resonance Tunneling Structures in the Constant Electric Field [03030-1-03030-8]
30) New Non-relativistic Bound States Solutions for Modified Kratzer Potential in One-electron Atoms [03031-1-03031-7]
31) Deformation Potential of Acoustic Quasi-Rayleigh Wave Interacting with Adsorbed Atoms [03032-1-03032-5]
32) Kinetics of Strongly Nonequilibrium Magnon Gas Leading to Bose-Einstein Condensation [03033-1-03033-4]
33) A Novel Enhanced-Majority-Voter Universal Gate in Quantum Dot Cellular Automata with Energy Dissipation Analysis [03034-1-03034-7]
34) CdTe Based X/γ-ray Detector with MoOx Contacts [03035-1-03035-4]
35) Structure of Granules Magnetic Nanocrystals Nickel-Zinc Ferrite Obtained by Cryochemical Method [03036-1-03036-5]
36) Methodology and Algorithm of Multicomponent Analysis of Positron Annihilation Spectra for Nanostructured Functional Materials [03037-1-03037-6]
37) Numerical Simulation of Tin Based Perovskite Solar Cell: Effects of Absorber Parameters and Hole Transport Materials [03038-1-03038-4]
38) Negative Group Velocity of Surface Polaritons in Metal Foil Nanostructure [03039-1-03039-4]
39) Thickness-dependent Electrochromic Properties of Amorphous Tungsten Trioxide Thin Films [03040-1-03040-4]
40) PbS-ZnO Solar Cell: A Numerical Simulation [03041-1-03041-4]
41) Artificial Neural Network Modeling of NixMnxOx based Thermistor for Predicative Synthesis and Characterization [03042-1-03042-4]
42) Effect of Annealing in Physical Properties of NiO Nanostructure Thin Film [03043-1-03043-3]
43) 2D Few Cycle Optical Pulses in Silicene in the Presence of External Electric Field [03044-1-03044-3]
44) Additive Gaussian Noise Effect on Phase Diagram of Metal’s Fragmentation Modes during Severe Plastic Deformation [03045-1-03045-8]
45) Comparative Analysis of Sensor Activity of Carbon Nanotubes Modified with Functional Groups [03046-1-03046-3]
