Interaction of Hydrogen with Graphitic Surfaces, Clean and Doped with Metal Clusters
ISBN: 9783319502571, 9783319502571
Año de publicación: 2018
Páginas: 1-22
Tipo: Capítulo de Libro
Resumen
Hydrogen is viewed as a possible alternative to the fossil fuels in transportation. The technology of fuel-cell engines is fully developed, and the outstanding remaining problem is the storage of hydrogen in the vehicle. Porous materials, in which hydrogen is adsorbed on the pore walls, and in particular nanoporous carbons, have been investigated as potential onboard containers. Furthermore, metallic nanoparticles embedded in porous carbons catalyze the dissociation of hydrogen in the anode of the fuel cells. For these reasons the interaction of hydrogen with the surfaces of carbon materials is a topic of high technological interest. Computational modeling and the density functional formalism (DFT) are helping in the task of discovering the basic mechanisms of the interaction of hydrogen with clean and doped carbon surfaces. Planar and curved graphene provide good models for the walls of porous carbons. We first review work on the interaction of molecular and atomic hydrogen with graphene and graphene nanoribbons, and next we address the effects due to the presence of metal clusters on the surface because of the evidence of their role in enhancing hydrogen storage.
Referencias bibliográficas
- Alonso JA, Cabria I, López MJ (2013) Simulation of hydrogen storage in porous carbons. J Mater Res 28:589–604
- Alonso L, López MJ, Alonso JA (2017) Computer simulations of the structure of nanoporous carbons and higher density phases of carbon. In: Angilella GGN, Amovilli C (eds) Many-body approaches at different scales: a tribute to N.H. March on the occasion of his 90th birthday. Springer, New York, p 21–34
- Ansón A, Benham L, Jagiello J, Callejas MA, Benito AM, Maser WK, Züttel A, Sudan P, Martínez MT (2004) Hydrogen adsorption on a single carbon nanotube material. Nanotechnology 15:1503–1508
- Arellano JS, Molina LM, Rubio A, Alonso JA (2000) Density functional study of adsorption of molecular hydrogen on graphene layers. J Chem Phys 112:8114–8119
- Aréou E, Cartry G, Layet JM, Angot T (2011) Hydrogen-graphite interaction: experimental evidences of an adsorption barrier. J Chem Phys 134:014701
- Ataca C, Aktürk E, Ciraci S (2009) Hydrogen storage of calcium atoms adsorbed on graphene: first-principles plane wave calculations. Phys Rev B 79:041406
- Bath VV, Contescu GNC, Baker FS (2010) Atypical hydrogen uptake on chemically-activated, ultramicroporous carbon. Carbon 48:1331–1340
- Becke AD (2014) Perspective: fifty years of density-functional theory in chemical physics. J Chem Phys 140:18A301
- Blanco-Rey M, Juaristi JI, Alducin M, López MJ, Alonso JA (2016) Is spillover relevant for hydrogen adsorption and storage in porous carbons doped with palladium nanoparticles? J Phys Chem C 120:17357–17364
- Bores C, Cabria I, Alonso JA, López MJ (2012) Adsorption and dissociation of molecular hydrogen on the edges of graphene nanoribbons. J Nanopart Res 14:1263
- Borodin VA, Vehviläinen TT, Ganchenkova MG, Nieminen MN (2011) Hydrogen transport on graphene: competition of mobility and desorption. Phys Rev B 84:075486
- Bréchignac C, Busch H, Cahuzac P, Leygnier J (1994) Dissociation pathways and binding energies of lithium clusters from evaporation experiments. J Chem Phys 101:6992–7002
- Brenner DW (1990) Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Phys Rev B 42:9458–9471
- Brito BGA, Candido L, Teixeira Rabelob JN, Hai GQ (2014) Binding energies of small lithium clusters: a comparison of different theoretical calculations. Chem Phys Lett 616–617:212–216
- Brown CM, Yildirim T, Newmann DA, Heben MJ, Gennett T, Dillon AC, Alleman JL, Fischer JR (2000) Quantum rotation of hydrogen in single-wall carbon nanotubes. Chem Phys Lett 329:311–316
- Cabria I, López MJ, Alonso JA (2005) Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping. J Chem Phys 123:204721
- Cabria I, López MJ, Alonso JA (2006) Density functional study of molecular hydrogen coverage on carbon nanotubes. Comput Mater Sci 35:238–242
- Cabria I, López MJ, Alonso JA (2007) The optimum average nanopore size for hydrogen storage in carbon nanoporous materials. Carbon 45:2649–2658
- Cabria I, López MJ, Alonso JA (2010) Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene. Phys Rev B 81:035403
- Cabria I, López MJ, Alonso JA (2011) Simulation of the hydrogen storage in nanoporous carbons with different pore shapes. Int J Hydrog Energy 36:10748–10759
- Cabria I, López MJ, Fraile S, Alonso JA (2012) Adsorption and dissociation of molecular hydrogen on palladium clusters supported on graphene. J Phys Chem C 116:21179–21189
- Cabria I, López MJ, Alonso JA (2017) Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene. J Chem Phys 146:214104
- Cavallari C, Pontiroli J-RM, Johnson M, Aramini M, Gaboardi M, Parker SF, Ricco M, Rols S (2016) Hydrogen motions in defective graphene: the role of surface defects. Phys Chem Chem Phys 18:24820–24824
- Chan KT, Neaton JB, Cohen ML (2008) First-principles study of metal adatom adsorption on graphene. Phys Rev B 77:235430
- Chen P, Wu X, Lin J, Tan KL (1999) High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures. Science 285:91–93
- Conner WC, Falconer JL (2006) Spillover in heterogeneous catalysis. Chem Rev 95:759–788
- Contescu CI, Brown CM, Liu Y, Bhat VV (2009) Detection of hydrogen spillover in palladium modified activated carbon fibers during hydrogen adsorption. J Phys Chem C 113:5886–5890
- Contescu CI, van Benthem K, Li S, Bonifacio CS, Pennycook SJ, Jena P, Gallego NC (2011) Single Pd atoms in activated carbon fibers and their contribution to hydrogen storage. Carbon 49:4050–4058
- Costanzo F, Silvestrelli PL, Ancilotto F (2012) Physisorption, diffusion, and chemisorption pathways of H2 molecule on graphene and on (2,2) carbon nanotube by first principles calculations. J Chem Theory Comput 8:1288–1294
- Dai Y, Blaisten-Barojas E (2008) Energetics, structure, and electron detachment spectra of calcium and zinc neutral and anion clusters: a density functional theory study. J Phys Chem A 112:11052–11060
- De Tomás C, Suarez-Martinez I, Vallejos-Burgos F, López MJ, Kaneko K, Marks NA (2017) Structural prediction of graphitization and porosity in carbide-derived carbons. Carbon 119:1–9
- Fernández EM, Soler JM, Garzón IL, Balbás LC (2004) Trends in the structure and bonding of noble metal clusters. Phys Rev B 70:165403
- Ferro Y, Marinelli F, Allouche A, Brosset C (2003) Density functional theory investigation of H adsorption on the basal plane of boron-doped graphite. J Chem Phys 118:5650–5657
- Ferro Y, Marinelli F, Jelea A, Allouche A (2004) Adsorption, diffusion, and recombination of hydrogen on pure and boron-doped graphite surfaces. J Chem Phys 120:11882–11888
- Fiolhais C, Nogueira F, Marques MAL (eds) (2003) A primer in density functional theory. Springer, Berlin
- Froudakis GE (2001) Why alkali-metal-doped carbon nanotubes possess high hydrogen uptake. Nano Lett 1:531–533
- Ghio E, Mattera L, Salvo C, Tommasini F, Valbusa U (1980) Vibrational spectrum of H and D on the (0001) graphite surface from scattering experiments. J Chem Phys 73:556–561
- Granja A, Alonso JA, Cabria I, López MJ (2015) Competition between molecular and dissociative adsorption of hydrogen on palladium clusters deposited on defective graphene. RSC Adv 5:47945–47953
- Granja-DelRío A, Alonso JA, López MJ (2017) Competition between palladium clusters and hydrogen to saturate graphene vacancies. J Phys Chem C 121:10843–10850
- Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–1799
- Hermann J, DiStasio RA, Tkatchenko A (2017) First-principles models for van der Waals interactions in molecules and materials: concepts, theory, and applications. Chem Rev 117:4714–4758
- Hornekaer L, Sljivancanin Z, Xu W, Otero R, Rauls E, Stensgaard I, Laegsgaard E, Hammer B, Besenbacher F (2006) Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface. Phys Rev Lett 96:156104
- Jeloaica L, Sidis V (1999) DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface. Chem Phys Lett 300:157–162
- Jena P (2011) Materials for hydrogen storage: past, present and future. J Phys Chem Lett 2:206–211
- Jordá-Beneito M, Suárez-García F, Lozano-Castelló D, Cazorla-Amorós D, Linares-Solano A (2007) Hydrogen storage on chemically activated carbons and carbon nanomaterials at high pressures. Carbon 45:293–302
- Jordá-Beneito M, Lozano-Castelló D, Suárez-García F, Cazorla-Amorós D, Linares-Solano A (2008) Advanced activated carbon monoliths and activated carbons for hydrogen storage. Microporous Mesopor Mat 112:235–242
- Khantha M, Cordero NA, Molina LM, Alonso JA, Girifalco LA (2004) Interaction of lithium with graphene: an ab initio study. Phys Rev B 70:125422
- Kim BJ, Lee YS, Park SJ (2008) Preparation of platinum-decorated porous graphite nanofibers, and their hydrogen storage behaviors. J Colloid Interface Sci 318:530–533
- Kima E, Mohrland A, Weck PF, Pang T, Czerwinski KR, Tománek D (2014) Magic numbers in small iron clusters: a first-principles study. Chem Phys Lett 613:59–63
- Klimes J, Michaelides A (2012) Perspective: advances and challenges in treating van der Waals dispersion forces in density functional theory. J Chem Phys 137:12090
- Kumar TJD, Weck PF, Balakrishnan N (2007) Evolution of small Ti clusters and the dissociative chemisorption of H2 on Ti. J Phys Chem C 111:7494–7500
- Kusakabe K, Maruyama M (2003) Magnetic nanographite. Phys Rev B 67:092406
- Lebègue S, Klintenberg M, Eriksson O, Katsnelson MI (2009) Accurate electronic band gap of pure and functionalized graphane from GW calculations. Phys Rev B 79:245117
- Lee H, Ihm J, Cohen ML, Louie SG (2010) Calcium-decorated graphene-based nanostructures for hydrogen storage. Nanoletters 10:793–798
- López MJ, Cabria I, Alonso JA (2011) Simulated porosity and electronic structure of nanoporous carbons. J Chem Phys 135:104706
- López MJ, Cabria I, Alonso JA (2014) Palladium clusters anchored on graphene vacancies and their effect on the reversible adsorption of hydrogen. J Phys Chem C 118:5081–5090
- López MJ, Blanco-Rey M, Juaristi JI, Alducin M, Alonso JA (2017) J Phys Chem C 121:20756–20762
- Lueking AD, Yang RT (2004) Hydrogen spillover to enhance hydrogen storage-study of the effect of carbon physicochemical properties. Appl Catal A 265:259–268
- Lueking AD, Pan L, Narayanan DL, Clifford CEB (2005) Effect of expanded graphite lattice in exfoliated graphite nanofibers on hydrogen storage. J Phys Chem B 100:12710–12717
- Mattera L, Rosatelli R, Salvo C, Tommasini F, Valbusa U, Vidali G (1980) Selective adsorption of 1H2 and 2H2 on the (0001) graphite surface. Surf Sci 93:515–525
- Merino P, Svec M, Martínez JI, Mutombo P, Gonzalez C, Martín-Gago JA, de Andres PL, Jelinek P (2015) Ortho and para hydrogen dimers on G/SiC(0001): combined STM and DFT study. Langmuir 31:233–239
- Miao M, Liu Y, Wu T, Wang Q, Gubbins KE (2011) Does a hydrogen atom/proton diffuse through graphene? Diff Fundamentals.org 16:66
- Moseler M, Häkkinen H, Barnett RN, Landman U (2001) Structure and magnetism of neutral and anionic palladium clusters. Phys Rev Lett 86:2545–2548
- Ogden JM (2002) Hydrogen: the fuel of the future? Phys Today 55(4):69–75
- Okamoto Y, Miyamoto Y (2001) Ab initio investigation of physisorption of molecular hydrogen on planar and curved graphenes. J Phys Chem B 105:3470–3474
- Panella B, Hirscher M, Roth S (2005) Hydrogen adsorption in different carbon nanostructures. Carbon 43:2209–22114
- Patchkovsky S, Tse JS, Yurchenko SN, Zhechkov L, Heine T, Seifert G (2005) Graphene nanostructures as tunable storage media for molecular hydrogen. Proc Nat Acad Sci USA 102:10439–10444
- Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais (1992) Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671–6687
- Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868
- Prins R (2012) Hydrogen spillover. Facts and fiction. Chem Rev 112:2714–2738
- Psofogiannakis GM, Froudakis GE (2009) DFT study of the hydrogen spillover mechanism on Pt-doped graphite. J Phys Chem C 113:14908–14915
- Sahin H, Leenaerts O, Singh SK, Peeters FM (2015) Graphane. WIREs Comput Mol Sci 5:255–272
- Schenk A, Winter B, Lutterloh C, Biener J, Schubert UA, Küppers (1995) The origin of reduced chemical erosion of graphite based materials induced by boron doping. J Nucl Mater 220:767–770
- Sluiter MHF, Kawazoe Y (2003) Cluster expansion method for adsorption: application to hydrogen chemisorption on graphene. Phys Rev B 68:085410
- Sofo JO, Chaudhari AS, Barber GD (2007) Graphane: a two-dimensional hydrocarbon. Phys Rev B 75:153401
- Son YW, Cohen ML, Louie SG (2006) Energy gaps in graphene nanoribbons. Phys Rev Lett 97:216803
- Sun Q, Wang Q, Jena P, Kawazoe Y (2005) Clustering of Ti on a C60 surface and its effect on hydrogen storage. J Am Chem Soc 127:14582–14583
- Sun Q, Jena P, Wang Q, Marquez M (2006) First-principles study of hydrogen storage on Li12C60. J Am Chem Soc 128:9741–9745
- Wang L, Yang RT (2008) Hydrogen storage properties of carbons doped with ruthenium, platinum, and nickel nanoparticles. J Phys Chem C 112:12486–12494
- Yang RT (2000) Hydrogen storage by alkali-doped carbon nanotubes–revisited. Carbon 38:623–641
- Yoon M, Yang SD, Hicke CH, Wang E, Geohegan D, Zhang Z (2008) Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage. Phys Rev Lett 100:206806
- Yushin G, Dash R, Jagiello J, Fischer JE, Gogotsi Y (2006) Carbide-derived carbons: effect of pore size on hydrogen uptake and heat of adsorption. Adv Funct Mater 16:2288–2293
- Zacharia R, Kim KY, Fazle Kibria AKM, Nahm KS (2005) Enhancement of hydrogen storage capacity of carbon nanotubes via spill-over from vanadium and palladium nanoparticles. Chem Phys Lett 412:369–375