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Although the seminal work of Fujishima et al. dates back to 1971, TiO2 still remains the most diffused and studied semiconductor, employed in photo-oxidation processes for cleantech (i.e., polluted water and air treatment), in solar fuel production (mainly hydrogen production by water photo splitting), and in Carbon Capture and Utilization (CCU) processes by CO2 photoreduction. The eleven articles, among them three reviews, in this book cover recent results and research trends of various aspects of titanium dioxide photocatalysis, with the chief aim of improving the final efficiency of TiO2-based materials. Strategies include doping, metal co-catalyst deposition, and the realization of composites with plasmonic materials, other semiconductors, and graphene. Photocatalysts with high efficiency and selectivity can be also obtained by controlling the precise crystal shape (and homogeneous size) and the organization in superstructures from ultrathin films to hierarchical nanostructures. Finally, the theoretical modeling of TiO2 nanoparticles is discussed and highlighted. The range of topics addressed in this book will stimulate the reader’s interest as well as provide a valuable source of information for researchers in academia and industry.
UV-visible --- n/a --- oxidative reaction systems --- photodegradation --- nanospheres --- heterojunction --- Ag/AgCl@TiO2 fibers --- polymorphism --- XRD --- copper-modified titania --- ultrasonic vibration --- brookite --- TiO2 modification --- simulated Extended X-ray Adsorption Fine-Structure (EXAFS) --- nanorod spheres --- trapped electrons --- flame-spray pyrolysis --- titania/water interface --- microwave irradiation --- plasmonic photocatalyst --- graphene-TiO2 --- photocatalytic hydrogen production --- microstreaming --- B3LYP --- HRTEM --- hardness --- printing and dyeing wastewater --- SCC-DFTB --- TiO2 --- photoelectrochemistry --- titanium --- bulk defects --- methanol photo-steam reforming --- spray coating --- sol-gel --- FTIR --- S-doping --- photocatalysis --- sulfidation --- lattice defects --- polymorph --- anodization --- pine-cone TiO2 nanoclusters --- nanorod arrays --- formation mechanism --- Cu and Pt nanoparticles --- excitons --- TiO2 nanotubes --- adhesion --- trapping --- flexible substrates --- optical absorption --- large-sized films --- surface defects --- titanium dioxide --- accumulated electrons
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This book focuses on nanomaterials and strategies to fabricate the electrode for electrochemistry-based sensors. Excellent nanomaterials are essential for high-performance electrochemical sensors, while strategies for controllable assembly of nanomaterials on the electrode and the fabrication of sensing devices can be also important. This book covers the preparation of nanomaterials (magnesium phyllosilicate, metal–organic frameworks (MOF), and covalent–organic frameworks (COF), the fabrication of electrodes with unique several attracting properties (e.g., transparency) using carbon nanomaterials or novel nanotechnologies, and applications of electrochemical sensors.
Research & information: general --- Physics --- electrochemical biosensors --- self-assembly --- nanomaterials --- hybridization --- peptide --- streptavidin --- micro electrochemical sensor --- multi-analyte detection --- graphene oxide (GO) --- biofouling --- oxo functionalities --- copper cobalt sulfide --- porous structures --- nonenzymatic glucose sensing --- electrocatalysts --- analytical methods --- biosensors --- carbon materials --- electrochemical sensing --- H2O2 --- nanomaterial --- pH --- graphene --- graphene oxide --- defect --- surface functionalization --- SWCNT --- layer-by-layer --- transparent electrode --- DFTB --- DFT --- binding energies --- nanoprobe --- pathogen heat-treatment --- adenosine triphosphate luminescence --- graphene transparent electrode --- stretchable electrodes --- PDMS --- Ag --- contact point --- tunneling effect --- sol–gel processing --- talc-like clay --- amino-functionalized clay --- glassy carbon electrode --- Pb(II) detection --- water bioremediation --- covalent organic frameworks --- electrochemical sensor --- hydrazine --- nitrophenol --- nitrogen doped carbon --- reduced glutathione --- disposable immunosensor --- electrochemical detection --- nanochannel array --- patterned ITO electrode --- prostate-specific antigen --- n/a --- sol-gel processing
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A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.
Research & information: general --- Chemistry --- Physical chemistry --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie-Clementi --- Colle-Salvetti --- OLEDs --- subphthalocyanines --- UV-visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie-Clementi --- Colle-Salvetti --- OLEDs --- subphthalocyanines --- UV-visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites
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A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.
Research & information: general --- Chemistry --- Physical chemistry --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie–Clementi --- Colle–Salvetti --- OLEDs --- subphthalocyanines --- UV–visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature
Choose an application
A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.
density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie–Clementi --- Colle–Salvetti --- OLEDs --- subphthalocyanines --- UV–visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature
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