CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study-Reference-Cited by-同舟云学术

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

Published:2017 Issue:29 Volume:19 Page:19478-19486
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kwawu Caroline R.¹²³⁴,Tia Richard¹²³⁴^ORCID,Adei Evans¹²³⁴,Dzade Nelson Y.⁵⁶⁷⁸^ORCID,Catlow C. Richard A.⁹¹⁰¹¹¹²,de Leeuw Nora H.⁵⁶⁷⁸⁹^ORCID

Affiliation:

1. Department of Chemistry

2. Kwame Nkrumah University of Science and Technology

3. Kumasi

4. Ghana

5. Department of Earth Sciences

6. Utrecht University

7. Utrecht

8. The Netherlands

9. School of Chemistry

10. Cardiff University

11. Cardiff CF10 3AT

12. UK

Abstract

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO₂ dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP03466K

Reference43 articles.

1. Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities

2. Recent advances in catalytic hydrogenation of carbon dioxide

3. A short review of catalysis for CO2 conversion

4. Effects of past, present, and future ocean carbon dioxide concentrations on the growth and survival of larval shellfish

5. Opportunities and prospects in the chemical recycling of carbon dioxide to fuels

Cited by 22 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. CO₂ Activation and Dissociation on Exsolved Ni/La₂O₃ Catalysts: A First-Principles Study;The Journal of Physical Chemistry C;2024-08-29

2. Advances in electrocarboxylation reactions with CO2;Green Carbon;2024-03

3. Recent advances in the adsorptive removal of heavy metals from acid mine drainage by conventional and novel materials: A review;Bioresource Technology Reports;2024-02

4. Distribution model of Iron (Fe) on Fe/Graphene Nano Sheets;Ceramics International;2023-09

5. DFT Study of Potential Barriers and Trajectory of CO2 Adsorption/Desorption As Well As Dissociation on Clusters Simulating Fe (100), Fe (110), and Fe (111) Facets;Russian Journal of Physical Chemistry A;2023-08