An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT-Reference-Cited by-同舟云学术

An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT

Published:2023-02-27 Issue:9 Volume:127 Page:2071-2080
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Bai Jiawei¹²³,Liu Xingchen¹²^ORCID,Guo Wenping³,Lei Tingyu¹²^ORCID,Teng Botao⁴^ORCID,Xiang Hongwei¹²³,Wen Xiaodong¹²³^ORCID

Affiliation:

1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China

2. University of Chinese Academy of Sciences, Beijing 100049, China

3. National Energy Center for Coal to Liquids, Synfuels China Co., Ltd., Beijing 101400, China

4. Tianjin Key Laboratory of Brine Chemical Engineering and Resource Eco-utilization, College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, PR China

Funder

Ministry of Science and Technology of the People's Republic of China

Youth Innovation Promotion Association of the Chinese Academy of Sciences

National Natural Science Foundation of China

Chinese Academy of Sciences

Institute of Coal Chemistry, Chinese Academy of Sciences

Synfuels China Technology Co.,Ltd.

Beijing Advanced Innovation Center for Materials Genome Engineering

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c06805

Reference66 articles.

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4. Structures and Energies of Coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110), and Fe5C2(100)

5. Iron carbide nanoparticles: an innovative nanoplatform for biomedical applications

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