Electronic structure and excitations in oxygen deficient CeO2−δ from DFT calculations
نویسندگان
چکیده
T. Jarlborg,1 B. Barbiellini,2 C. Lane,2 Yung Jui Wang,2,3 R. S. Markiewicz,2 Zhi Liu,3 Zahid Hussain,3 and A. Bansil2 1DPMC, University of Geneva, 24 Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland 2Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA 3Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA (Received 20 September 2013; revised manuscript received 20 February 2014; published 1 April 2014)
منابع مشابه
Investigation of trimethylacetic acid adsorption on stoichiometric and oxygen-deficient CeO2(111) surfaces.
We studied the interactions between the carboxylate anchoring group from trimethylacetic acid (TMAA) and CeO2(111) surfaces as a function of oxygen stoichiometry using in situ X-ray photoelectron spectroscopy (XPS). The stoichiometric CeO2(111) surface was obtained by annealing the thin film under 2.0 × 10(-5) Torr of oxygen at ∼550 °C for 30 min. In order to reduce the CeO2(111) surface, the t...
متن کاملRole of vacancies, light elements and rare-earth metals doping in CeO2
The magnetic properties and electronic structures of pure, doped and defective cerium oxide (CeO2) have been studied theoretically by means of ab initio calculations based on the density function theory (DFT) with the hybrid HF/DFT technique named PBE0. Carbon (C), nitrogen (N), phosphorus (P), sulphur (S), lanthanum (La) and praseodymium (Pr) doped in CeO2 and CeO2 containing oxygen vacancies ...
متن کاملSynthesis, characterization and computational study of nitrogen-doped CeO2 nanoparticles with visible-light activity.
Nitrogen-doped CeO2 nanoparticles were synthesized through a wet-chemical route. Nitrogen has been successfully incorporated into CeO2 nanoparticles and the nitrogen-doping level was also successfully controlled. The optical properties due to the different N-doping levels in CeO2 nanoparticles were characterized by UV-Vis diffuse reflectance spectroscopy (DRS), which showed a visible-light abso...
متن کاملTD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
متن کاملInvestingation and Chemisorption study of Oxygen Atoms and Cr (100) surface by DFT calculation
This study concerns about quantum chemical modeling behavior of 02 on Cr (100)surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with Cr (100) surface. The chromium metalhas the body-centered cubic structure, and chromium cluster has five Cr ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2014