with Li in blue, S in yello...Figure 10.16 Optimized pesudocubic structures of Na3O(AlH4), Na3O(BF4), and ...Figure 10.17 Snapshots of (a) Na3S(BCl4) and (b) Na3S(BCl4)0.5I0.5 containin...Figure 10.18 Adsorption of hydrogen on substrates, (a) physisorption, (b) ch...Figure 10.19 Geometries of Li+(H2) n clusters with n ≤ 6. The bond lengths ar...Figure 10.20 (a) Optimized atomic structures of C60[ScH2(H2)4]12, (b) C48B12 Figure 10.21 (a) Initial and (b) optimized geometries of Li12C60(H2)60.Figure 10.22 Geometries of negative ion components of intermediate phases in...Figure 10.23 Screening study results of NaAlH4/carbon mixtures. These values...Figure 10.24 Correlation of the carbon substrate EA and the hydrogen removal...Figure 10.25 Optimized structures of (a–d) neutral and (e–g) anionic ZnX3 (X...Figure 10.26 (a) Fragmentation reaction that yields the electrophilic anion ...
11 Chapter 11Figure 11.1 (a) Seebeck effect: Two TE materials joined at hot and cold junc...Figure 11.2 Schematic diagram showing how ZT and its related parameters (ele...Figure 11.3 The pseudocubic band‐convergence scheme. (a) Crystal structure a...Figure 11.4 Schematic representation of (a) undoped semiconductor and (b) mo...Figure 11.5 Perspective representation of the crystal structure of Ag6Ge10P1...Figure 11.6 (a) Crystal structure and (b) the primitive cell for cubic Ag9Ga...Figure 11.7 (a) Molecular structure of the superatoms [Co6E8] and C60. Hydro...Figure 11.8 Thermal conductivity of SACs as a function of temperature.Figure 11.9 Measured thermal conductivities for the fullerene derivative fil...Figure 11.10 Schematic representation of the formation of the Mo9Se11Se6 clu...Figure 11.11 Projection of the crystal structure of the Ag x Mo9Se11 compounds...Figure 11.12 DFT dispersion curves of the (a) Ag4Mo9Se11 and (b) Ag3Mo9Se11....Figure 11.13 (a) Temperature dependence of the electrical resistivity ρ Figure 11.14 (a) The total thermal conductivity κ and (b) the lattice t...Figure 11.15 Temperature dependence of ZT of the Ag x Mo9Se11 compounds.Figure 11.16 Views of crystal structures of (a) RB66[70a], (b) YB44Si2 along...Figure 11.17 Temperature dependence of the electrical resistivity ρ of ...Figure 11.18 Temperature dependence of the Seebeck coefficient of YbB66 with...Figure 11.19 Temperature dependence of the power factor of YbB66 with SmB66[...Figure 11.20 Temperature dependence of the thermal conductivity κ of Yb...Figure 11.21 Temperature dependence of the dimensionless figure of merit ZT ...Figure 11.22 Temperature‐dependent Seebeck coefficient (a), resistivity (b),...Figure 11.23 Temperature‐dependent figure of merit (ZT) for Ag9Ga(S1−x
12 Chapter 12Figure 12.1 Calculated structures of Au−(CO2), AuCO2 −, Ag− Figure 12.2 Optimized geometries (left panel) and natural bond orbital (NBO0...Figure 12.3 Equilibrium structures of superalkali–CO2 complexes with bond le...Figure 12.4 The SOMOs (isovalue = 0.02 a.u.) and spin density surfaces (isov...Figure 12.5 Calculated CBS‐QB3 potential energy surface of the Li3F2 with COFigure 12.6 The SOMOs for Li3F2; Li3F2/CO2 (1), (2), and (3); and Li3F2/N2 (Figure 12.7 Equilibrium structure of C6Li6–nCO2 complexes for n = 1–6 obtai...Figure 12.8 Optimized structures of graphene … Li3F2 … CO2 (a, c) and graphe...Figure 12.9 (a) Optimized structure of Li3O@BNNT with an adsorbed CO2 molecu...Figure 12.10 Structures of optimized ground state Al5M … CO2 complexes with ...Figure 12.11 Configurations of CO2 adsorptions on ZrAl n (a–d), HfAl n (e–h), Figure 12.12 Experimental results and DFT modeling of the Au25–CO2 couple. (...Figure 12.13 Free energy diagram for electrochemical reduction of CO2 to CO ...Figure 12.14 The catalytic carboxylation of terminal alkyne with CO2 over Au...Figure 12.15 (a) DFT‐optimized geometries for the adsorption products of [CHFigure 12.16 Reaction scheme for CO2 electroreduction on Cu32H20L12 to form ...Figure 12.17 Overall mechanism of HCOOH formation from CO2 reduction on Cu32 Figure 12.18 Most stable structures and adsorption energies for CO2 on clust...Figure 12.19 Activation energy for the CO2* dissociation into CO* + O*.Figure 12.20 Atomic structures of reactants and products for the elemental s...Figure 12.21 Reaction pathway and free energy diagram for CO2 hydrogenation ...
Guide
4 Preface
8 Index
9 WILEY END USER LICENSE AGREEMENT
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