DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)-Reference-Cited by-同舟云学术

DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)

Published:2018 Issue:17 Volume:20 Page:11912-11929
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tian Dong¹²³⁴⁵^ORCID,Li Kongzhai¹²³⁴⁵,Wei Yonggang¹²³⁴⁵,Zhu Xing¹²³⁴⁵^ORCID,Zeng Chunhua¹²³⁴⁶,Cheng Xianming⁵²³⁴,Zheng Yane¹²³⁴,Wang Hua¹²³⁴⁵

Affiliation:

1. State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization

2. Kunming University of Science and Technology

3. Kunming 650093

4. China

5. Faculty of Metallurgical and Energy Engineering

6. Institute of Physical and Engineering Science

Abstract

The effects of transition metal (Fe, Co and Ni) modification (adsorption, insertion and substitution) of CeO₂ surfaces on oxygen vacancy formation and CH₄ activation are studied on the basis of first principles calculations.

Funder

National Natural Science Foundation of China

Kunming University of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08376A

Reference78 articles.

1. Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

2. Oxygen Vacancy Clusters Promoting Reducibility and Activity of Ceria Nanorods

3. Low Pressure CO2 Hydrogenation to Methanol over Gold Nanoparticles Activated on a CeOx/TiO2 Interface

4. Converting Ceria Polyhedral Nanoparticles into Single-Crystal Nanospheres

5. Ordered Mesoporous Ce1-xZrxO2 Solid Solutions with Crystalline Walls

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