Role of oxygen vacancies in the surface evolution of H at CeO2(111): a charge modification effect
Literature Information
Guanzhong Lu
Diffusion processes and reactions of H at stoichiometric and reduced CeO2(111) surfaces have been studied by using density functional theory calculations corrected by on-site Coulomb interactions (DFT + U). Oxygen vacancies on the surface are determined to be able to significantly affect the behavior of H by modifying the charge of surface lattice O through the occurrence of Ce3+. It has been found that, at the reduced CeO2(111) surface, the adsorption strength of H as well as the H coupling barrier can be dramatically reduced compared to those at the stoichiometric surface, while H2O formation barrier is not significantly affected. Moreover, the diffusion of H at the reduced surface or into the bulk can occur more readily than that at stoichiometric CeO2(111).
Related Literature
Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects
Christof Drechsel-Grau, Dominik Marx
DOI: 10.1039/C6CP05679B
Adsorbing the 3d-transition metal atoms to effectively modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons
Hui Li, Wei Chen, Xiaopeng Shen, Jingwei Liu, Xuri Huang, Guangtao Yu
DOI: 10.1039/C6CP06717D
Effects of the Hofmeister series of sodium salts on the solvent properties of water
L. A. Ferreira, V. N. Uversky, B. Y. Zaslavsky
DOI: 10.1039/C6CP08214A
Exciton-vibrational resonance and dynamics of charge separation in the photosystem II reaction center
Vladimir I. Novoderezhkin, Elisabet Romero, Javier Prior, Rienk van Grondelle
DOI: 10.1039/C6CP07308E
The crucial role of Mn spiral spin order in stabilizing the Dy–Mn exchange striction in multiferroic DyMnO3
H. W. Wang, C. L. Li, S. L. Yuan, J. F. Wang, C. L. Lu, J.-M. Liu
DOI: 10.1039/C6CP06369A
Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides
Christel Gervais, Christian Brouder, Nicolas Trcera, Amélie Bordage, Cristina Coelho-Diogo, Pierre Florian, Aydar Rakhmatullin, Lorenzo Paulatto, Michele Lazzeri, Delphine Cabaret
DOI: 10.1039/C6CP08393E
Hydration of the simplest α-keto acid: a rotational spectroscopic and ab initio study of the pyruvic acid–water complex
Elijah G. Schnitzler, Nathan A. Seifert, Supriya Ghosh, Javix Thomas, Yunjie Xu, Wolfgang Jäger
DOI: 10.1039/C6CP08741H
Understanding the influence of Mg doping for the stabilization of capacity and higher discharge voltage of Li- and Mn-rich cathodes for Li-ion batteries
Prasant Kumar Nayak, Judith Grinblat, Elena Levi, Mikhael Levi, Boris Markovsky, Doron Aurbach
DOI: 10.1039/C6CP07383B
Ionic liquids and deep eutectic solvents for lignocellulosic biomass fractionation
Dannie J. G. P. van Osch, Laura J. B. M. Kollau, Sari Asikainen, Marisa A. A. Rocha
DOI: 10.1039/C6CP07499E
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
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.











![5-Acetyl-2,3-dihydrobenzo[b]furan structure 5-Acetyl-2,3-dihydrobenzo[b]furan structure](https://static.chemtradehub.com/structs/908/90843-31-5-eea4.webp)


