20 Chapter 21Scheme 21.1 (a) Jablonski energy diagram, illustrating the excitation and th...Figure 21.1 The schematic layout in the pump pulse experiment. The pump puls...Figure 21.2 Schematic diagram presenting (a) the electron transfer of TiO2 p...Figure 21.3 Transient absorption spectrum recorded in N2 environment (black ...Figure 21.4 Transient absorption decays were recorded under inert N2 environ...Figure 21.5 The normalized transient absorption decays recorded in an inert ...Scheme 21.2 Schematic diagrams of the photocatalytic mechanism of (a) mesopo...Figure 21.6 Transient absorption decays of the reduced intermediate ReP−...Scheme 21.3 Proposed photocatalytic mechanism of a Re‐based photocatalyst (R...Figure 21.7 Schematic diagram of the experimental setup for TRPL spectroscop...Figure 21.8 Operating principle of the streak tube.Figure 21.9 (a) The schematic diagram of electron transfer of dye‐sensitized...Figure 21.10 Schematic diagram of flash photolysis time‐resolved microwave c...Figure 21.11 TRMC decay curve under excitation wavelength at 355 nm (black) ...Figure 21.12 Schematic diagram of photocatalytic H2 reduction of (a) metal–N...
21 Chapter 22Figure 22.1 Different length scales and time scales of simulations.
22 Chapter 23Figure 23.1 Schematic diagram for the self‐consistent field calculations whe...Figure 23.2 “Jacob's ladder” of functional development.Figure 23.3 Side view and top view of the adsorption geometry on Pt(111) for...Figure 23.4 (A) Possible mechanism of the oxidation of a surface S to SO42−...Figure 23.5 (a) Side view of the bio‐inspired hydrogen‐producing catalyst. (...
23 Chapter 24Figure 24.1 Schematic illustration of the free energy profile for an element...Figure 24.2 Schematic illustration of using thermodynamic integration to cal...Figure 24.3 Schematic illustration of using umbrella sampling to calculate t...Figure 24.4 Schematic illustration of using metadynamics to calculate the fr...Figure 24.5 NN architecture proposed by Behler and Parrinello. r N is the Car...Figure 24.6 (a) The atomic structure for TiO2/H2O interface. Red balls: O. G...Figure 24.7 (a) 90 ps MD trajectory of energy for TiO2/H2O interface in NVT ...Figure 24.8 (a) The top red line is the free energy profile for *CO + *OH → ...
24 Chapter 25Figure 25.1 Modern electrocatalysts based on transition metal alloy chemistr...Figure 25.2 Depending on the type of thermodynamic wall being considered, we...Figure 25.3 Two subsystems contained in adiabatic enclosures with different ...Figure 25.4 The procedure for computing the Legendre transform of a function...Figure 25.5 The electric double layer consists of a charged electrode surfac...Figure 25.6 Electrostatic potential profiles for the (a) Helmholtz, (b) Gouy...Figure 25.7 Representative differential capacitance plots for the (a) Helmho...Figure 25.8 The finite charges placed on the silver‐covered gold (100) slab ...Figure 25.9 (a) Variation in PZCs of silver‐covered Au(100). (b) Variation i...Figure 25.10 (a) Variation in the silver monolayer binding energies on Au(10...
25 Chapter 26Figure 26.1 Schematic diagram of typical semiconductor photocatalytic mechan...Figure 26.2 Time‐dependent changes of the occupation of the Kohn–Sham states...
26 Chapter 27Figure 27.1 Scheme of the functioning of one‐step photocatalytic water split...Figure 27.2 Representation of the occupancy of energy levels in case of noni...Figure 27.3 Representation of the occupancy of energy levels in case of noni...Figure 27.4 Experimental and theoretical electronic band gaps for series of ...Figure 27.5 Electronic densities of states calculated with the DFT and the
27 Chapter 28Figure 28.1 Flowchart of computational catalyst design based on DFT calculat...Figure 28.2 Reaction network for CO2 reduction reaction producing CH3OH with...Figure 28.3 General linear scaling relations plotted between adsorption ener...Figure 28.4 Limiting potentials, corrected from reaction free energies, for ...Figure 28.5 (a) The dissociation activation barrier against reaction enthalp...Figure 28.6 (a) Predicted activity of ORR on 1D Pt/Rh(111) surfaces based on...Figure 28.7 Scaling relations of adsorption energies for all the adsorbates ...Figure 28.8 BEP relations of adsorption energies for all the adsorbates on t...Figure 28.9 Activity volcano map as a function of relevant descriptors (adso...Figure 28.10 (a) Computational high‐throughput screening for adsorption free...Figure 28.11 (a) Adsorption energy calculated from the bond‐counting contrib...Figure 28.12 (a) Adsorption energies of CO on step (211) surfaces as a funct...Figure 28.13 (a) Schematic of the machine learning algorithm. (b) Predicted ...
28 Chapter 29Figure 29.1 Heterogeneous catalysis bridges sciences and energy/environmenta...
29 Chapter 30Figure 30.1 Illustration of the electrolysis cell for electrochemical water ...Figure 30.2 Operation principles of ALKWE, PEMWE, and SOEWE. The overall wat...Figure 30.3 Comparison of liquid electrolyte water electrolysis with convent...Figure 30.4 Schematic representation of a water splitting electrolyzer. (a) ...Figure 30.5 Four innovative strategies for nonconventional liquid water elec...Figure 30.6 (a) Water oxidation schematic diagram based on NiFe hydroxide su...Figure 30.7 Maximal average activity of cobalt‐ and nickel‐containing triads...Figure 30.8 (a) Scanning electron microscopy (SEM) and (b) transmission elec...Figure 30.9 Crustal abundance of most used metals for HER electrocatalysts....Figure 30.10 Two‐dimensional representation of crystalline 2H polytype MoS2 ...
30 Chapter 31Figure 31.1 Basic concept of band gap narrowing of mixed anion compounds, as...Figure 31.2 (a) UV–visible diffuse reflectance spectra of Ta2O5, TaON, and T...Figure 31.3 Basic principle of overall water splitting using two different s...Figure 31.4 (a) UV–visible diffuse reflectance spectra and (b) band‐edge pot...Figure 31.5 Transient absorption spectra for TiO2:N and TiO2:Ta,N excited wi...Figure 31.6 Rates of solar‐driven H2 and O2 evolution from mixtures of an ox...Figure 31.7 Results of STEM observations for TiO2:N,F. (a, b) High‐angle ann...Figure 31.8 UV–visible diffuse reflectance spectra of TiO2:N,F obtained by n...Figure 31.9 Time course of H2 and O2 evolution from mixtures of RuO2/TiO2:N,...Figure 31.10 (a) Crystal structure of Pb2Ti2O5.4F1.2. The annotations indica...Figure 31.11 (a) Total and partial DOS of Pb2Ti2O5.4F1.2. In Pb2Ti2O5.4F1.2,...
31 Chapter 32Figure 32.1 (a) An exploding hydrogen‐filled balloon. Source: Maxim Bilovits...Figure 32.2 (a) Schematic diagram of a modern PEFC. (b) The first fuel cell,...Figure 32.3 (a) Schematic of the triple phase boundary in Grove’s fuel cell....Figure 32.4 (a) Estimated cost of components of a PEFC stack at different pr...Figure 32.5 Summary of the different degradation mechanisms of platinum nano...Figure 32.6 (a) Schematic of a three‐electrode electrochemical cell. (b) Typ...Figure 32.7 (a) Diagram of a rotating disk electrode (RDE). (b) Typical line...Figure 32.8 (a) Start–stop potential cycling protocol and (b) load potential...Figure 32.9 (a) Schematic diagram of an MEA in a simple cell holder. (b) Exp...Figure 32.10 Typical current–voltage (I–V) characteristics of a membrane ele...Figure 32.11 (a) Cyclic voltammograms and (b) linear sweep voltammograms for...Figure 32.12 (a) Cyclic voltammograms, (b) linear sweep voltammograms and (c...Figure 32.13 (a) Proposed active site in Fe–N–C electrocatalysts. (b) Transm...
32 Chapter 33Figure 33.1 Comparison between the current refinery and biorefinery. (See on...Figure 33.2 Biofuels produced from lignocellulosic biomass via biological an...Figure 33.3 Main routes for biofuel production‐derived lignocellulosic bioma...Figure 33.4 Design of steps for optimization of a heterogeneous catalytic pr...Figure 33.5 One‐pot EMF production from different feedstocks.Figure 33.6 Mechanism of DMF formation from HMF.Figure 33.7 Schematic representation of biphasic reaction system for GVL pro...
33 Chapter 34Figure 34.1 Structure of lignocellulosic biomass with cellulose, hemicellulo...Figure 34.2 Synthesis of platform chemicals from biomass.Figure 34.3 Schematic drawings of zeolite β framework (a) and an open site (...Figure 34.4 Conversions of carbohydrates to value‐added chemicals and their ...Scheme 34.1 Synthesis of polyethylene 2,5‐furandicarboxylate (a) and polyeth...Figure