Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2
Literature Information
Philomena Schlexer, Antonio Ruiz Puigdollers, Gianfranco Pacchioni
The charge state of Ag and Au atoms and clusters (Ag4 and Au4, Ag5 and Au5) adsorbed on defective TiO2 anatase(101) and tetragonal ZrO2(101) has been systematically investigated as a function of oxide doping and defectivity using a DFT+U approach. As intrinsic defects, we have considered the presence of oxygen vacancies. As extrinsic defects, substitutional nitrogen- and niobium-doping have been investigated, respectively. Both surface and sub-surface defects and dopants have been considered. Whereas on surfaces with oxygen vacancies or Nb-doping, atoms and clusters may become negatively charged, N-doping always leads to the formation of positively charged adsorbates, independently of the supporting material (TiO2 or ZrO2). This suggests the possibility to tune the electronic properties of supported metal clusters by selective doping of the oxide support, an effect that may result in complete changes in chemical reactivity.
Related Literature
A one component methodology for the fabrication of honeycomb films from biocompatible amphiphilic block copolymer hybrids: a linear–dendritic–linear twist
Marie V. Walter, Pontus Lundberg, Daniel Hult, Anders Hult, Michael Malkoch
DOI: 10.1039/C3PY00053B
Evolution of flow-oriented design strategies in the continuous preparation of pharmaceuticals
Zsolt Fülöp, Péter Szemesi, Péter Bana, János Éles, István Greiner
DOI: 10.1039/D0RE00273A
Towards high-performance heterogeneous palladium nanoparticle catalysts for sustainable liquid-phase reactions
Beau Van Vaerenbergh, Jeroen Lauwaert, Pieter Vermeir, Joris W. Thybaut, Jeriffa De Clercq
DOI: 10.1039/D0RE00197J
Fluorinated thienyl-quinoxaline-based D–π–A-type copolymer toward efficient polymer solar cells: synthesis, characterization, and photovoltaic properties
Chung-Hao Liu, Yen-Hao Hsu, Yun-Chen Chien, Chih-Yang Cheng
DOI: 10.1039/C3PY00235G
Synthesis and optical properties of new fluorinated second-order nonlinear optical copolymers: an attempt toward the balance between solubility and long-term alignment stability
Jialei Liu, Ling Qiu, Xinhou Liu, Shuhui Bo, Zhen Zhen
DOI: 10.1039/C3PY20935K
Poly(3-alkylthiophene) with tuneable regioregularity: synthesis and self-assembling properties
Pieter Willot, Joost Steverlynck, David Moerman, Philippe Leclère, Roberto Lazzaroni, Guy Koeckelberghs
DOI: 10.1039/C3PY00236E
Dual responsive micelles based on poly[(R)-3-hydroxybutyrate] and poly(2-(di-methylamino)ethyl methacrylate) for effective doxorubicin delivery
Shi Jie Ong, Yin Ting Tung, Hoi Teng Choo
DOI: 10.1039/C3PY00096F
Polymerization of n-butyl acrylate with high concentration of a chain transfer agent (CBr4): detailed characterization and impact on branching
A. Agirre, J. I. Santos, A. Etxeberria, V. Sauerland, J. R. Leiza
DOI: 10.1039/C2PY21123H
Biodegradable polyphosphazenes containing antibiotics: synthesis, characterization, and hydrolytic release behavior
Zhicheng Tian, Yufan Zhang, Xiao Liu, Chen Chen, Mark J. Guiltinan, Harry R. Allcock
DOI: 10.1039/C2PY21064A
SET-LRP synthesis of novel polyallene-based well-defined amphiphilic graft copolymers in acetone
Guolin Lu, Yongjun Li, Hao Guo, Weiyuan Du, Xiaoyu Huang
DOI: 10.1039/C3PY00145H
You might also like
What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?
1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...
Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?
1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...
What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?
(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...
What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?
The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...
What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?
The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...
What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?
The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...
What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?
When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...
How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?
5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...
Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?
There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...
What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?
(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetraethane structure 1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetraethane structure](https://static.chemtradehub.com/structs/97-/97-77-8-f3e4.webp)


