Workshop on Nanoscience for Solar Energy Conversion October Charge Transport in Metal Oxides: Multi-scale Studies
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1 Workshop on Nanoscience for Solar Energy Conversion October 2008 Charge Transport in Metal Oxides: Multi-scale Studies Michel DUPUIS Pacific Northwest National Laboratory P.O. Box 999 Richland WA USA
2 e - /h + Transport and Reactivity in Metal Oxides: Multi-scale First Principles Characterization. Michel Dupuis, Aaron Deskins, Sebastien Kerisit, Kevin Rosso, Roger Rousseau Pacific Northwest National Laboratory Chemical & Materials Sciences Division DOE Basic Energy Sciences/Chemical Transformations EMSL and NERSC Computing Facilities
3 OUTLINE e - /h + Transport in TiO 2 electrodes electronic structure and reactivity on R(110) role of excess electrons from HO b, O vac? reactivity of oxygenated species
4 e - /h + Transport and reactivity in Metal Oxide Photo-electrodes Porous nanocrystalline transition metal oxide films have emerged as essential electrode materials for next-generation of photo-electro-chemical solar cells photocatalysis solar to fuel conversion solar to electric conversion Breakthrough efficiency improvement in the diffusive e - /h + transport in nanoparticulate metal oxides and across structurally complex metal oxide networks and interfaces are needed. priority research direction: Fuels from water and sunlight: new photoelectrodes for efficient photo-electrolysis and Nanostructures for solar energy conversion: low cost and high efficiencies in 2005 BES report on Basic Research Needs for Solar Energy Utilization Chemical physics characterization of photocatalysis on TiO 2 Goal = multiscale simulation framework of the complex and collective charge carrier dynamics and reactivity toward the design of efficient photo-electrodes
5 Kinetic Monte Carlo (complex;collective) ΔG = MD; free energy perturbation theory G B G parameters rates A = RTln e ΔH/RT A QM(MO;DFT) h + e -
6 CHEMICAL PHYSICS of PHOTOCATALYSIS on TiO 2 Charge carrier structure & dynamics rates of charge transport trapping free energies bulk surface (terrace, steps, corners) interface (rutile/anatase) energy of activation for transport across interface (rutile/anatase) interactions with adsorbates First principles characterization ab initio electronic structure & ET coupling classical potentials for stochiometric TiO 2 and e - / h + polarons large scale MD & free energy calculations Complex and collective dynamics at mesoscale (kinetic Monte Carlo) spatial resolution temporal resolution
7 Solid State ET Polaron Distortion e Crystal98 / LoptCG / UHF / Durand ECP
8 Solid State ET Polaron Transfer 1 e 0 +1 λ k ET ΔG* = i ν n exp kbt k ET = 2π V AB 2 1 4πλk BT o ( ΔG + λ) exp 4λkBT 2 V AB ΔG* = 2 [ λ + 2(λ + 4V 4 2 AB ) 1 2 ] V AB Marcus theory of e - /h + transfer (also Holstein/Emin/Austin/Mott)
9 Bulk Rutile Polaron Transfer Marcus/Holstein theory for e - /h + transfer DFT(GGA + U) U to match experimental band gap Linearized reaction coordinate Energy (ev) Polaron Transfer Energy Barrier Reaction Coordinate e - polaron h + polaron
10 General Findings: e - Lattice distortions smaller for e - vs. h + ~ 0.1 Å in e - polaron vs. ~ 0.2 Å in h + polaron increased Ti 3+ O 2- (increased elec. repul.) increased O 1- Ti 4+ (decreased elec. attrac.) Polaron size for h + (O) larger than e - (Ti) Distortions extend further in h + polaron Thermal transport, phonon assisted h + ΔE act (e - ) ΔE act (h + ) ~ 0.09 ev (expt ev) ~ 0.16 ev in accord with experimental observation (Duzhko et al., PRB 64 (7) (2001)
11 (110)r-(100)a Interface TiO2-TiO2 interface L( 0 anatase R( ) A( ) LaAlO3 rutile (110) R 4) R( ) // A ( ) rutile R( nm 1) A R( ) S.A.Chambers et al., Thin Solid Films 418 (2002) (100)r-(001)a Interface anatase (101) Formation of rutile octahedral structures
12 Rutile(110) Surface: free energy profile e - polaron h + polaron
13 e - polaron across interface: energy profile e - μ μ = e.å dielectric constant?
14 Multi-scale Approach h + e - e e Single interfaces (MM/MD and KMC) Knowledge transfer e Intragrain (QM/metadynamics and MD) (interface) Polycrystalline networks (coarse-grained KMC)
15 CHEMICAL PHYSICS of PHOTOCATALYSIS on TiO 2 : M. Henderson, S. Chambers, W. Hess, Z. Dohnalek, and M. Dupuis TMA photodecomposition by direct h + transfer e - scavenging by O 2 Coupled redox processes associated with photo-decomposition of organics on TiO 2 (110).
16 Reaction of O 2 with Hydroxylated rutile (110) Surfaces Yingge Du, Zhenrong Zhang, Zdenek Dohnálek, Igor Lyubinetsky (PNNL) JPC 00, 0000 (2008)
17 HOO on rutile(110) ΔE = ev O 2 (g) + HO b HOO(ads) ΔE = ev ΔE = ev ΔE = ev O 2 (g) + 2HO b HOO(ads) + HO b ΔE = ev
18 STM Peak Identification STM (experiment) STM (theory) h HO-Ti5c > h HOO-Ti5c > h O-Ti5c
19 O Scrambling from {H 2 O:O ad } : O ad hopping across rows
20 O Scrambling from {H 2 O:O ad } : O ad hopping across rows
21 O Scrambling from {H 2 O:O ad } : O ad hopping along rows Energy (ev) Reaction Coordinate
22 OUTLINE e - /h + Transport in TiO 2 electrodes electronic structure and reactivity on R(110) structure of excess electrons from HO b, O vac reactivity of oxygenated species
Supplemental Information
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