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Tuning CO binding strengthviaengineering the copper/borophene interface for highly efficient conversion of CO into ethanol
He, Tianwei1,2; Tang, Cheng1; Puente Santiago, Alain R.3; Luque, Rafael4,5; Pan, Hui2,6; Du, Aijun1
2021-05-10
Source PublicationJournal of Materials Chemistry A
ISSN2050-7488
Volume9Issue:22Pages:13192-13199
Abstract

Currently, copper is the most active monometallic catalyst to generate hydrocarbon and oxygenated products. Nevertheless, the huge kinetic barrier of Cu surfaces for the formation of a C-C bond on the path toward Cproducts has remained unsolved to date. In this work, inspired by the successful growth of 2D borophene on Cu (111) surfaces [Nat. Nanotechnol., 2019,14(1), 44], we introduce a high density of one-dimensional copper/borophene interface sites for the C-C coupling reaction by using a framework of density functional theory calculations. Cu alone interacts very weakly with CO, while its synergistic interfacial interactions with boron atoms could significantly boost the CO binding strength, thus facilitating C-C coupling. The Cu-boron interface delivers an ultra-low kinetic energy barrier of only 0.42 eV for the CO dimerization step and a thermodynamic potential limiting step of only 0.61 V for the hydrogenation process toward ethanol production, inhibiting the hydrogen evolution reaction. The improved intrinsic catalytic activity can be ascribed to both the synergistic electronic and structural interactions between metal Cu and non-metal B atoms at the interface. Our work predicts an unprecedented family of low-dimensional nanohybrid catalysts towards the efficient electroreduction of CO to ethanol, thus providing a new class of guiding design principles for the broad experimentalist community.

DOI10.1039/d1ta02355a
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Energy & Fuels ; Materials Science
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000653851800001
PublisherRoyal Society of Chemistry
Scopus ID2-s2.0-85107730884
Fulltext Access
Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorHe, Tianwei; Pan, Hui
Affiliation1.Centre for Materials Science, School of Chemistry and Physics, Queensland University of Technology, Brisbane, Garden Point Campus, 4001, Australia
2.Institute of Applied Physics and Materials Engineering, University of Macau, 999078, Macao
3.Department of Chemistry, University of Texas at El Paso, El Paso, 500 West University Avenue, 79968, United States
4.Department of Organic Chemistry, University of Cordoba, Cordoba, Campus de Rabanales, Edificio Marie Curie (C-3), Ctra Nnal IV-A, Km 396, E14014, Spain
5.Peoples Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya Str., 117198, Russian Federation
6.Department of Physics and Chemistry, Faculty of Science and Technology, University of Macau, 999078, Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING;  Faculty of Science and Technology
Recommended Citation
GB/T 7714
He, Tianwei,Tang, Cheng,Puente Santiago, Alain R.,et al. Tuning CO binding strengthviaengineering the copper/borophene interface for highly efficient conversion of CO into ethanol[J]. Journal of Materials Chemistry A, 2021, 9(22), 13192-13199.
APA He, Tianwei., Tang, Cheng., Puente Santiago, Alain R.., Luque, Rafael., Pan, Hui., & Du, Aijun (2021). Tuning CO binding strengthviaengineering the copper/borophene interface for highly efficient conversion of CO into ethanol. Journal of Materials Chemistry A, 9(22), 13192-13199.
MLA He, Tianwei,et al."Tuning CO binding strengthviaengineering the copper/borophene interface for highly efficient conversion of CO into ethanol".Journal of Materials Chemistry A 9.22(2021):13192-13199.
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