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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)0.5I_0.5 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_xMo₉Se₁₁ 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_xMo₉Se₁₁ 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(S_1−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 ...