Mechanistic understanding of N<sub>2</sub> activation: a comparison of unsupported and supported Ru catalysts-Reference-Cited by-同舟云学术

Mechanistic understanding of N₂ activation: a comparison of unsupported and supported Ru catalysts

Published:2023 Issue: Volume:243 Page:148-163
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Reyes Yves Ira A.¹,Yang Kai-Shiang¹,Thang Ho Viet²^ORCID,Coluccini Carmine³,Chen Shih-Yuan⁴^ORCID,Chen Hsin-Yi Tiffany¹⁵⁶^ORCID

Affiliation:

1. Department of Engineering and System Science, National Tsing Hua University, 101, Sec. 2, Kuang-Fu Road, Hsinchu 300044, Taiwan

2. The University of Danang, University of Science and Technology, 54 Nguyen Luong Bang, Danang 550000, Vietnam

3. Institute of New Drug Development, China Medical University, No. 91 Hsueh-Shih Road, Taichung 40402, Taiwan

4. Energy Catalyst Technology Group, Energy Process Research Institute (EPRI), National Institute of Advanced Industrial Science and Technology (AIST), 16-1 Onogawa, Tsukuba, Ibaraki 305-8569, Japan

5. College of Semiconductor Research, National Tsing Hua University, 101, Sec. 2, Kuang-Fu Road, Hsinchu 300044, Taiwan

6. Department of Material Science and Engineering, National Tsing Hua University, 101, Sec. 2, Kuang-Fu Road, Hsinchu 300044, Taiwan

Abstract

Our density functional theory calculations reveals a N2 activation mechanism that explains the different dissociation barriers of N2 on models of unsupported Ru(0001) terraces, Ru B5 sites, and polar MgO(111)-supported Ru B5 homologues.

Funder

National Tsing Hua University

Đai hoc Đà Năng

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/FD/D2FD00172A

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