advances in computational studies of energy materials by c. r. a. catlow, z. x. guo, m. miskufova,...

Advances in computational studies of energy materials

by C. R. A. Catlow, Z. X. Guo, M. Miskufova, S. A. Shevlin, A. G. H. Smith, A. A. Sokol, A. Walsh, D. J. Wilson, and S. M. Woodley

Philosophical Transactions AVolume 368(1923):3379-3456

July 28, 2010

©2010 by The Royal Society

The average solar spectral irradiance outside the Earth’s atmosphere (extraterrestrial) and incident on the surface (the terrestrial Air Mass 1.5 spectrum).

C. R. A. Catlow et al. Phil. Trans. R. Soc. A 2010;368:3379-3456


Schematic of a photoelectrochemical water-splitting cell employing an active n-type photocatalyst.



Representation of the tetragonal crystal structure of Sn2TiO4 with shaded distorted Ti octahedra, Sn (large balls) and O (small balls).



(a) Ion-projected electronic density of states and (b) electronic band structure along the high symmetry lines of the first Brillouin zone.



Band and k-point decomposed charge density for the highest occupied valence band (VBM) and lowest unoccupied conduction band (CBM) states at the (a,c) Γ and (b) X points, for Sn2TiO4.



(a) Cubic unit cell of SrTiO3 with (b) a 2×2×2 supercell showing the Ti–O octahedra.



(a) Oxygen and (b) strontium transition paths.



Hydrogen configurations in Cu2O and Ag2O: (a) quasi-atomic configuration with spin density isosurface (turquoise) in Cu2O; (b) bond-centre proton; (c) inverted tripodal hydroxyl.



Minimum energy path for H2 dissociation on h-BN: (a) perfect sheet, (b) defect, (c) defect, and (d) defect.



Schematic illustration of (a) Dewar (metal−π) bond and (b) Kubas (metal−σ) bond.



Side-on views of the structures of Sc decorated borazines: (a) the borazine molecule upon TM atom complexation, (b) the energetically preferred dihydride ligand, and (c) an example of the

maximal hydrogen loading, in this case with four H2 molecules.



Plot of successive binding energies per H2 to B3N3H6–TM for the TM atoms Sc (left) to Fe (right).



Density difference plots of Sc binding to (a) B3N3H6 and (b) B2N2H4.



Relaxed doped CNT structures and energetics (LDA) of (a) initial pinning of Ti dopant to vacancy, (b) initial hydrogenation, (c) maximal hydrogenation.



Free energies of H2 adsorption as a function of gas pressure for (a) LDA and (b) GGA calculations.



Active site in methanol synthesis over oxygen-terminated surface of ZnO.



The anchor site for metal nucleation over zinc-terminated surface of ZnO.



Schematic of a typical SOFC. The cell consists of two electrodes, which facilitate the redox reactions to produce water from oxygen and hydrogen gas, and an electrolyte, which carries

electrically charged oxygen ions between the electrodes.



Defect structures in a fluorite lattice adopted by CeO2 and ZrO2.



Schematic of the discharge process in a lithium ion rechargeable battery.



Two phases of VO2.



(a) Lattice energy and (b) free energy (T=0 K) landscapes (eV per monoclinic unit cell) with contours shown beneath, as a function of order parameters L1 and L2.



Ball-and-stick model of the defect region of infinitely dilute W-doped (a) tetragonal and (b) monoclinic VO2 phases.



(a) Schematic of a solar cell: photon absorption generates an electron and hole, which are separated to perform work on an external load.



(a) The tetragonal kesterite crystal structure of Cu2ZnSnS4 and (b) with the corresponding cation ordering.



Electron density distributions for the acceptor and donor states produced by Cu and Zn anti-sites in Cu2ZnSnS4.



(a) Schematic of a solar cell: photon absorption generates an electron and hole, which are separated to perform work on an external load.



The structural configurations for charged (a) Ga interstitial and (b) N interstitial in the wurtzite phase of GaN.



Calculated donor levels of intrinsic and extrinsic defects in ZnO (in eV).



Zinc oxide bubble clusters, labelled with the number of formula units, n, and the point symmetry.



Cluster formation energies as a function of cluster size 1/n.



Octahedral cluster diameter as a function of cluster size, where trend lines are parabolic fits of 1/d2 with respect to inverse cluster size.



Dependence of octahedral cluster band gap (in eV) on cluster size plotted as a function of 1/n.



Computed bound singlet excitation states for (a) (SiC)12, (b) (SiC)16 and (c) (SiC)24.



Three most plausible structures of (M2O3)1: (a) linear chain (, 1D), (b) two-ring with a stick (C2v, 2D), (c) corundum unit (D3h, 3D).



The variation of (a) energy difference (eV), (b) M−O bond lengths (Å) and (c) M−O−M bond angles (°) for (M2O3)1 clusters with the cationic radius (pm).



Relative formation energy of (M2O3)2 clusters, defined with respect to the mean formation energy for each compound, as a function of the cationic radius (pm).



Global minimum configurations of (Al2O3)n, where (a–h) n=1 to 8.



Global minimum configurations of (M2O3)n, where (a–e) M=B, (f–j) Ce, (k) Ga, (l) In to Tl, (m) Ga to Tl, (n) Al to Tl and (o) B to Ce.



Stick and ball (IP) and stick (DFT) models of the lowest energy clusters found for TiO2, ZrO2 and HfO2.



(a) Energy of the highest occupied and lowest unoccupied molecular orbitals, EHOMO and ELUMO, and (b) their differences for DFT optimized clusters of (TiO2)n (diamonds), (ZrO2)n

(squares) and (HfO2)n (triangles).



Two configurations and respective infrared spectra.



Lowest energy configurations found for neutral clusters of ceria.



Lowest energy configurations found for neutral clusters of ceria, CexOy.



advances in computational studies of energy materials by c. r. a. catlow, z. x. guo, m. miskufova,...

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