First principles calculations on CeO2 doped with Tb3+ ions

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Electronic States of Sulfur Doped TiO2 by First Principles Calculations

Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Graduate School of Engineering, Department of Materials Science, Tohoku University, Sendai 980-8579, Japan Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Multidisciplinary Research fo...

متن کامل

Mechanisms of enhanced sulfur tolerance on samarium (Sm)-doped cerium oxide (CeO2) from first principles.

The role of samarium (Sm) 4f states and Sm-perturbed O 2p states in determining the sulfur tolerance of Sm-doped CeO2 was elucidated by using the density functional theory (DFT) + U calculation. We find that the sulfur tolerance of Sm-doped CeO2 is closely related to the modification of O 2p states by the strong interaction between Sm 4f and O 2p states. In particular, the availability of unocc...

متن کامل

First-Principles Study of CO Adsorption and Oxidation on Ru-Doped CeO2(111) Surface

The interaction and mechanism for CO oxidation on a Ru-modified CeO2 surface have been investigated by using periodic density functional theory calculations corrected with the on-site Coulomb interaction via a Hubbard term (DFT + U). Our calculations showed that (i) the Ru dopant facilitates oxygen vacancy formation, while the Ru adatoms may suppress oxygen vacancy formation. (ii) Physisorbed C...

متن کامل

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

متن کامل

CeO2/Pt(111) interface studied using first-principles density functional theory calculations

In this contribution we present ab initio density-functional-theory (DFT) calculations for CeO2 monolayers on the Pt(111) surface. The ceria surface and ceria-metal interface are of great interest because of the oxygen-storage and release capabilities of ceria, which are widely utilized in catalysis. Both the experimentally reported 3 : 4 [(4 × 4)] and 5 : 7 [(1.4 × 1.4)] matching geometries of...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Optical Materials

سال: 2019

ISSN: 0925-3467

DOI: 10.1016/j.optmat.2019.02.016