Keywords:
Grenzfl'achenchemie.
;
Electronic books.
Type of Medium:
Online Resource
Pages:
1 online resource (533 pages)
Edition:
1st ed.
ISBN:
9780080551913
URL:
https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=313592
DDC:
541.2242
Language:
English
Note:
Front Cover -- Chemical Bonding at Surfaces and Interfaces -- Copyright Page -- Table of Contents -- Preface -- Chapter 1 Surface Structure -- 1. Why surface structure? -- 2. Methods of surface adsorbate structure determination -- 2.1. General comments -- 2.2. Electron scattering -- 2.3. X-ray scattering -- 2.4. Ion scattering -- 2.5. Spectroscopic methods and scanning probe microscopy -- 3. Adsorbate-induced surface reconstruction -- 4. Molecular adsorbates - local sites, orientations and intramolecular bondlengths -- 4.1. General issues and the case of CO on metals -- 4.2. Simple hydrocarbons on metals -- 4.3. Carboxylates on metals -- 4.4. Other substrates: molecules on Si -- 5. Chemisorption bondlengths -- 5.1. Metal surfaces -- 5.2. Oxide surfaces -- 6. Conclusions -- Chapter 2 Adsorbate Electronic Structure and Bonding on Metal Surfaces -- 1. Introduction -- 2. Probing the electronic structure -- 3. Adsorbate electronic structure and chemical bonding -- 4. Adsorbate systems -- 5. Radical atomic adsorption -- 5.1. The electronic structure of N on Cu(100) -- 5.2. Chemical bonding of atomic adsorbates -- 6. Diatomic molecules -- 6.1. N2 adsorbed on Ni(100) -- 6.2. CO adsorbed on Ni(100) -- 6.3. CO adsorbed on Cu(100) and other metals -- 6.4. CO adsorbed in different sites -- 6.5. Coadsorption of CO and K on Ni(100) -- 7. Unsaturated hydrocarbons -- 7.1. Ethylene (C2H4) adsorbed on Ni(110) and Cu(110) -- 7.2. Benzene on Ni and Cu surfaces -- 7.3. Bond energetics and rehybridization from spin-uncoupling -- 8. Saturated hydrocarbons -- 8.1. n-Octane adsorbed on Cu(110) -- 8.2. Difference between octane on Ni and Cu surfaces -- 9. Lone pair interactions -- 9.1. Water adsorption on Pt and Cu surfaces -- 9.2. Adsorption of ammonia and the amino group in glycine on Cu(110) -- 10. Summary.
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Chapter 3 The Dynamics of Making and Breaking Bonds at Surfaces -- 1. Introduction -- 2. Theoretical background -- 2.1. Adiabatic dynamics (Born-Oppenheimer approximation) -- 2.2. Generic PES topologies -- 2.3. Dynamics vs. kinetics -- 2.3.1. Direct dissociation -- 2.3.2. Precursor-mediated dissociation -- 2.4. Detailed balance -- 2.5. Lattice coupling -- 2.5.1. Energy transfer in adsorption/scattering -- 2.5.2. Lattice coupling in direct molecular dissociation -- 2.6. Non-adiabatic dynamics -- 2.6.1. Hot electrons from chemistry -- 2.6.2. Chemistry from hot electrons -- 3. Experimental background -- 3.1. Experimental techniques -- 3.2. Typical measurements -- 3.2.1. Rate measurements -- 3.2.2. Adsorption-trapping and sticking -- 3.2.3. Desorption -- 3.2.4. Scattering -- 3.2.5. Initial state preparation -- 3.2.6. Photochemistry/femtochemistry -- 3.2.7. Single molecule chemistry (STM) -- 4. Processes -- 4.1. Atomic adsorption/desorption/scattering -- 4.1.1. Ar/Pt(111) -- 4.1.2. H/Cu(111) -- 4.2. Molecular adsorption/desorption/scattering -- 4.2.1. NO/Ag(111) -- 4.2.2. NO/Pt(111) -- 4.3. Direct dissociation/associative desorption -- 4.3.1. Activated dissociation -- 4.3.2. Weakly activated dissociation -- 4.3.3. Non-activated dissociation -- 4.4. Precursor-mediated dissociation/associative desorption -- 4.4.1. O2/Pt(111) -- 4.5. Direct and precursor-mediated dissociation -- 4.5.1. N2/W(100) -- 4.5.2. NH3/Ru(0001) -- 4.6. Langmuir-Hinschelwood chemistry -- 4.6.1. (O+CO)/Pt(111) -- 4.7. Eley-Rideal/Hot atom chemistry -- 4.7.1. H+H/Cu(111) -- 4.8. Hot electron chemistry -- 4.8.1. Photochemistry/femtochemistry -- 4.8.2. Single molecule chemistry -- 5. Summary and outlook -- Chapter 4 Heterogeneous Catalysis -- 1. Introduction -- 2. Factors determining the reactivity of a transition metal surface.
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3. Trends in adsorption energies on transition metal surfaces -- 4. The d-band model -- 4.1. One-electron energies and bond energy trends -- 4.2. The Newns-Anderson model -- 5. Trends in chemisorption energies -- 5.1. Variations in adsorption energies from one metal to the next -- 5.2. Ligand effects in adsorption - changing the d band center -- 5.2.1. Variations due to changes in surface structure -- 5.2.2. Variations due to alloying -- 5.3. Ensemble effects in adsorption - the interpolation principle -- 6. Trends in activation energies for surface reactions -- 6.1. Electronic effects in surface reactivity -- 6.2. Geometrical effects in surface reactivity -- 7. Brønsted-Evans-Polanyi relationships in heterogeneous catalysis -- 7.1. Correlations from DFT calculations -- 7.2. Universal relationships -- 8. Activation barriers and rates -- 8.1. Transition state theory -- 8.2. Variational transition state theory and recrossings -- 8.3. Harmonic transition state theory (HTST) -- 9. Variations in catalytic rates - volcano relations -- 9.1. Dissociation rate-determined model -- 9.2. A Le Chatelier-like principle for heterogeneous catalysis -- 9.3. Including molecular precursor adsorption -- 9.4. Sabatier analysis -- 9.5. A realistic desorption model -- 9.6. Database of chemisorption energies -- 10. The optimization and design of catalyst through modeling -- 10.1. The low-temperature water gas shift (WGS) reaction -- 10.2. Methanation -- 11. Conclusions and outlook -- Chapter 5 Semiconductor Surface Chemistry -- 1. Inroduction -- 2. Structure of semiconductor surfaces -- 2.1. Silicon surface structure -- 2.2. Germanium surface structure -- 3. Surface oxidation -- 3.1. Silicon -- 3.2. Germanium -- 4. Passivation of semiconductor surfaces -- 4.1. Silicon passivation -- 4.1.1. Hydride termination of silicon -- 4.2. Germanium passivation.
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4.2.1. Sulfide passivation of germanium -- 4.2.2. Chloride passivation of germanium -- 4.2.3. Hydride termination of germanium -- 5. Reactions at passivated semiconductor surfaces -- 5.1. Organic functionalization of semiconductor surface -- 5.2. Reaction with passivated silicon (Si−H and Si−Cl) -- 5.2.1. Hydrosilylation -- 5.2.2. Grignard reactions on silicon -- 5.3. Reaction with passivated germanium (Ge−H and Ge−Cl) -- 5.3.1. Grignard reactions on germanium -- 5.3.2. Hydrogermylation -- 5.3.3. Alkanethiol reactions on germanium -- 5.4. Reaction with compound semiconductors -- 6. Adsorption of organic molecules under vacuum conditions -- 6.1. Silicon surface chemistry -- 6.1.1. Cycloaddition reaction on Si(100)-2×1 -- 6.1.2. Heterocycloadditions -- 6.1.3. Nucleophilic/electrophilic reactions -- 6.2. Germanium surface chemistry -- 6.2.1. Cycloaddition reactions on Ge(100)-2×1 -- 6.2.2. Heterocycloadditions -- 6.2.3. Nucleophilic/electrophilic reactions -- 6.2.4. Multiple-layer reactions -- 6.3. Summary of concepts in organic functionalization -- Chapter 6 Surface Electrochemistry -- 1. Introduction -- 2. Special features of electrochemical reactions -- 2.1. Electrochemical current and potential -- 2.2. Electrochemical interfaces -- 2.3. Models of electrochemical electron transfer kinetics -- 3. Electrochemistry at the molecular scale -- 3.1. Surface structure -- 3.2. Bonding of ions -- 3.3. Bonding of water -- 3.4. Experimental aspects of current/voltage properties -- 4. Electrocatalytic reaction processes -- 4.1. The electrocatalytic reduction of oxygen -- 4.1.1. Background -- 4.1.2. Mechanistic pathways -- 4.1.3. Electroreduction of oxygen on Pt and Pt alloys -- 4.1.4. Recent quantum chemical studies of the ORR mechanism -- 4.1.5. State-of-the-art ORR electrocatalyst concepts -- 4.2. The electrochemical oxidation of small organic molecules.
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4.2.1. The electrooxidation of carbon monoxide -- 4.2.2. The electrooxidation of formic acid and methanol -- 5. Summary and outlook -- Chapter 7 Geochemistry of Mineral Surfaces and Factors Affecting Their Chemical Reactivity -- 1. Introduction -- 2. Environmental interfaces -- 2.1. Common minerals in Earth's crust, soils, and atmosphere, weathering mechanisms and products, and less common minerals that contain or adsorb -- 2.2. Solubilities of Al- and Fe(III)-oxides and Al and Fe(III)-(oxy)hydroxides -- 2.3. Dissolution mechanisms at feldspar-water interfaces -- 2.4. The nature of metal oxide-aqueous solution interfaces - some basics -- 3. Factors affecting the chemical reactivity of mineral surfaces -- 3.1. The reaction of water vapor with metal oxide surfaces - surface science and theoretical studies of simplified model systems illustrating effects of -- 3.2. Grazing incidence EXAFS spectroscopic studies of Pb(II)aq adsorption on metal oxide surfaces - effect of differences in surface functional groups on -- 3.3. The structure of hydrated metal oxide surfaces from X-ray diffraction studies -- 3.4. X-ray standing wave studies of the electrical double layer at solid-aqueous solution interfaces and in situ measurements of surface reactivity -- 3.5. Effect of organic coatings and microbial biofilms on metal oxide surface reactivity - X-ray standing wave studies of metal ion partitioning between -- 4. Conclusions -- Index.
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