Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products

Abstract Cu nanoparticles with different sizes, morphology, and surface structures exhibit distinct activity and selectivity toward CO2 reduction reaction, while the reactive sites and reaction mechanisms are very controversial in experiments. In this study, we demonstrate the dynamic structure chan...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Qiang Li, Yehui Zhang, Li Shi, Mingliang Wu, Yixin Ouyang, Jinlan Wang
Formato:	article
Lenguaje:	EN
Publicado:	Wiley 2021
Materias:	ab‐initio calculations CO2 electro‐reduction reaction Cu clusters dynamic structure change multicarbon products Materials of engineering and construction. Mechanics of materials TA401-492 Information technology T58.5-58.64
Acceso en línea:	https://doaj.org/article/d74c06855e644627a0ec554b689f8693
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:d74c06855e644627a0ec554b689f8693
record_format	dspace
spelling	oai:doaj.org-article:d74c06855e644627a0ec554b689f86932021-11-16T06:26:52ZDynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products2567-316510.1002/inf2.12229https://doaj.org/article/d74c06855e644627a0ec554b689f86932021-11-01T00:00:00Zhttps://doi.org/10.1002/inf2.12229https://doaj.org/toc/2567-3165Abstract Cu nanoparticles with different sizes, morphology, and surface structures exhibit distinct activity and selectivity toward CO2 reduction reaction, while the reactive sites and reaction mechanisms are very controversial in experiments. In this study, we demonstrate the dynamic structure change of Cu clusters on graphite‐like carbon supports plays an important role in the multicarbon production by combining static calculations and ab‐initio molecular dynamic simulations. The mobility of Cu clusters on graphite is attributed to the near‐degenerate energies of various adsorption configurations, as the interaction between Cu atoms and surface C atoms is weaker than that of CuCu bonds in the tight cluster form. Such structure change of Cu clusters leads to step‐like irregular surface structures and appropriate interparticle distances, increasing the selectivity of multicarbon products by reducing the energy barriers of CC coupling effectively. In contrast, the large ratio of edge and corner sites on Cu clusters is responsible for the increased catalytic activity and selectivity for CO and H2 compared with Cu(100) surface, instead of hydrocarbon products like methane and ethylene. The detailed study reveals that the dynamic structure change of the catalysts results in roughened surface morphologies during catalytic reactions and plays an essential role in the selectivity of CO2 electro‐reduction, which should be paid more attention for studies on the reaction mechanisms.Qiang LiYehui ZhangLi ShiMingliang WuYixin OuyangJinlan WangWileyarticleab‐initio calculationsCO2 electro‐reduction reactionCu clustersdynamic structure changemulticarbon productsMaterials of engineering and construction. Mechanics of materialsTA401-492Information technologyT58.5-58.64ENInfoMat, Vol 3, Iss 11, Pp 1285-1294 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	ab‐initio calculations CO2 electro‐reduction reaction Cu clusters dynamic structure change multicarbon products Materials of engineering and construction. Mechanics of materials TA401-492 Information technology T58.5-58.64
spellingShingle	ab‐initio calculations CO2 electro‐reduction reaction Cu clusters dynamic structure change multicarbon products Materials of engineering and construction. Mechanics of materials TA401-492 Information technology T58.5-58.64 Qiang Li Yehui Zhang Li Shi Mingliang Wu Yixin Ouyang Jinlan Wang Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
description	Abstract Cu nanoparticles with different sizes, morphology, and surface structures exhibit distinct activity and selectivity toward CO2 reduction reaction, while the reactive sites and reaction mechanisms are very controversial in experiments. In this study, we demonstrate the dynamic structure change of Cu clusters on graphite‐like carbon supports plays an important role in the multicarbon production by combining static calculations and ab‐initio molecular dynamic simulations. The mobility of Cu clusters on graphite is attributed to the near‐degenerate energies of various adsorption configurations, as the interaction between Cu atoms and surface C atoms is weaker than that of CuCu bonds in the tight cluster form. Such structure change of Cu clusters leads to step‐like irregular surface structures and appropriate interparticle distances, increasing the selectivity of multicarbon products by reducing the energy barriers of CC coupling effectively. In contrast, the large ratio of edge and corner sites on Cu clusters is responsible for the increased catalytic activity and selectivity for CO and H2 compared with Cu(100) surface, instead of hydrocarbon products like methane and ethylene. The detailed study reveals that the dynamic structure change of the catalysts results in roughened surface morphologies during catalytic reactions and plays an essential role in the selectivity of CO2 electro‐reduction, which should be paid more attention for studies on the reaction mechanisms.
format	article
author	Qiang Li Yehui Zhang Li Shi Mingliang Wu Yixin Ouyang Jinlan Wang
author_facet	Qiang Li Yehui Zhang Li Shi Mingliang Wu Yixin Ouyang Jinlan Wang
author_sort	Qiang Li
title	Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
title_short	Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
title_full	Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
title_fullStr	Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
title_full_unstemmed	Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products
title_sort	dynamic structure change of cu nanoparticles on carbon supports for co2 electro‐reduction toward multicarbon products
publisher	Wiley
publishDate	2021
url	https://doaj.org/article/d74c06855e644627a0ec554b689f8693
work_keys_str_mv	AT qiangli dynamicstructurechangeofcunanoparticlesoncarbonsupportsforco2electroreductiontowardmulticarbonproducts AT yehuizhang dynamicstructurechangeofcunanoparticlesoncarbonsupportsforco2electroreductiontowardmulticarbonproducts AT lishi dynamicstructurechangeofcunanoparticlesoncarbonsupportsforco2electroreductiontowardmulticarbonproducts AT mingliangwu dynamicstructurechangeofcunanoparticlesoncarbonsupportsforco2electroreductiontowardmulticarbonproducts AT yixinouyang dynamicstructurechangeofcunanoparticlesoncarbonsupportsforco2electroreductiontowardmulticarbonproducts AT jinlanwang dynamicstructurechangeofcunanoparticlesoncarbonsupportsforco2electroreductiontowardmulticarbonproducts
_version_	1718426695027916800

Dynamic structure change of Cu nanoparticles on carbon supports for CO2 electro‐reduction toward multicarbon products

Ejemplares similares