Heterogeneous Catalysts

16 Chapter 17Figure 17.1 (Left) Alignment of the electron spin angular momentum with the ...Figure 17.2 Influence of magnetic field intensity on the EPR spectrum of a p...Figure 17.3 The components of a Bruker EMX Pluscw‐EPR spectrometer.Figure 17.4 Reflected microwave power from a resonant cavity.Figure 17.5 Setup of in situ EPR studies of Cu‐zeolite catalysts for SCR rea...Figure 17.6 (a) EPR spectrum of Cu‐CHA (Cu/Al = 0.09) after dehydration. The...Figure 17.7 EPR spectra of intermediate radicals (430 K) and high‐temperatur...

17 Chapter 18Figure 18.1 The IR spectrum. (a) Single‐beam reference spectrum ( I 0) and sin...Figure 18.2 IR spectroscopy: (a) transmission, (b) attenuated total reflecti...Figure 18.3 (a) Series of transmission IR spectra of liquid toluene as a fun...Figure 18.4 Geometry of an ATR‐IR experiment considering a solid sample atta...Figure 18.5 DRIFT spectra of V 2O 5–WO 3–TiO 2obtained using (a) reflecting mir...Figure 18.6 The fraction of linear coordinated CO increases with decreasing ...Figure 18.7 DRIFT spectra of CO adsorbed on various Pd/Al 2O 3samples: (a) 10...Figure 18.8 (a) Transmission IR spectra of CO adsorbed on Pd(111), Pd(100), ...Figure 18.9 Examples of cells for in situ / operando transmission (a) and (b),...Figure 18.10 (a) Geometry of a monolithic sample for a transmission IR exper...Figure 18.11 DRIFT spectra collected while feeding (a, b) CO 2and (c) CO 2+ ...Figure 18.12 (a) ATR‐IR spectra obtained in a flow of benzyl alcohol solutio...

18 Chapter 19Figure 19.1 X‐ray absorption and emission processes schematically depicted f...Figure 19.2 Transmission of X‐rays through different materials as a function...Figure 19.3 (a) Normalized Cr K‐edge XAS of Na 2CrO 4indicating XANES and EXA...Figure 19.4 Cu K‐edge XANES of Cu‐SSZ‐13 catalyst at different delay time af...Figure 19.5 Fourier transform magnitude of the k 2‐weighted EXAFS spectra for...Figure 19.6 X‐ray emission spectrometer in von Hamos geometry (a) and applic...Figure 19.7 ctc‐XES (Kα and Kβ main lines) and vtc‐XES (Kβ satellite lines) ...Figure 19.8 The vtc‐XES (Kβ satellite lines) of Cr metal (a), CrB (b), Cr 3C 2Figure 19.9 RXES plane of 1.5 wt% Pt/CeO 2measured in 1% carbon monoxide at ...Figure 19.10 Examples of flow reactors suitable for operando X‐ray spectrosc...Figure 19.11 Time‐resolved chemical speciation of copper in the Cu‐SSZ‐13 ca...Figure 19.12 Experimental setup (a), time‐resolved Ce 2p 3/23d 5/2RXES of 1.5...Figure 19.13 Fourier transform Co K‐edge EXAFS spectra for the BSCF electrod...

19 Chapter 20Figure 20.1 Illustration of sensitivity and selectivity issues in the detect...Figure 20.2 Typical profile of active species responding to the stimulation....Figure 20.3 Schematic illustration of sensitivity enhancement by PSD. A ( t ): ...Figure 20.4 (a) Time‐resolved X‐ray absorption spectra at the Rh K‐edge reco...Figure 20.5 (a) Flow scheme of a typical SSITKA setup and normalized transie...Figure 20.6 Relative intensity of 13CO 2(g) (•) and of 12C‐containing surface...Figure 20.7 Multivariate analysis to identify spectroscopically “pure” compo...Figure 20.8 (a) Evolution of surface carbonyl species on Pt/TiO 2during on/o...

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 TiO 2p...Figure 21.3 Transient absorption spectrum recorded in N 2environment (black ...Figure 21.4 Transient absorption decays were recorded under inert N 2environ...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 H 2reduction 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 Nis the Car...Figure 24.6 (a) The atomic structure for TiO 2/H 2O interface. Red balls: O. G...Figure 24.7 (a) 90 ps MD trajectory of energy for TiO 2/H 2O 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 Figure 27.6 Imaginary part of the complex dielectric functional calculated w...

27 Chapter 28Figure 28.1 Flowchart of computational catalyst design based on DFT calculat...Figure 28.2 Reaction network for CO 2reduction reaction producing CH 3OH 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 ...