How far away are iron carbide clusters from the bulk?-Reference-Cited by-同舟云学术

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How far away are iron carbide clusters from the bulk?

Published:2016 Issue:48 Volume:18 Page:32944-32951
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zheng Longyan¹²³⁴⁵,Liu Xingchen¹²³⁴⁵,Meng Yu¹²³⁴⁵,Zhou Yuwei¹²³⁴⁵,Guo Wenping⁶⁷⁸⁵,Peng Qing⁹¹⁰¹¹¹²^ORCID,Yang Yong¹²³⁴⁵,Jiao Haijun¹²³⁴⁵,Li Yong-Wang¹²³⁴⁵,Wen Xiao-Dong¹²³⁴⁵

Affiliation:

1. State Key Laboratory of Coal Conversion

2. Institute of Coal Chemistry

3. Chinese Academy of Sciences

4. Taiyuan

5. P. R. China

6. National Energy Center for Coal to Clean Fuels

7. Synfuels China Co., Ltd

8. Beijing

9. Department of Mechanical

10. Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute

11. Troy

12. USA

Abstract

Combining the basin hopping structure searching algorithm and density functional theory, the iron carbide clusters, Fe_xC_y (x ≤ 8 and y ≤ 8), and clusters with various stoichiometries (Fe_2nC_n, Fe_3nC_n, Fe_nC_2n, Fe_nC_3n and Fe_nC_4n (n = 1–7), Fe_5nC_2n, and Fe_4nC_n (n = 1–5)) are predicted.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP06224E

Reference64 articles.

1. Plane-Wave Density Functional Theory Investigations of the Adsorption and Activation of CO on Fe5C2 Surfaces

2. Stability and Reactivity of ϵ−χ−θ Iron Carbide Catalyst Phases in Fischer−Tropsch Synthesis: Controlling μC

3. Chemical Vapor Deposition of Carbon Nanotubes: A Review on Growth Mechanism and Mass Production

4. Gas-phase catalytic growth of single-walled carbon nanotubes from carbon monoxide

5. The renaissance of iron-based Fischer–Tropsch synthesis: on the multifaceted catalyst deactivation behaviour

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4. Influence of carbon deposits on Fe-carbide for the Fischer-Tropsch reaction;Journal of Catalysis;2022-12

5. Electronic structure and magnetic properties of bulk and (001) surfaces of γ′-Fe4C from first principles;Journal of Magnetism and Magnetic Materials;2022-11

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