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1篇 您的检索式：作者名="Brandon Butina"

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		题名	作者	年代	出处	被引量
	1	CO_2 activation on bimetallic CuNi nanoparticles显示文摘Density functional theory calculations have been performed to investigate the structural, electronic, and CO2 adsorption properties of 55-atom bimetallic Cu Ni nanoparticles(NPs) in core-shell and decorated architectures,as well as of their monometallic counterparts. Our results revealed that with respect to the monometallic Cu55 and Ni55parents, the formation of decorated Cu12Ni43 and core-shell Cu42Ni13 are energetically favorable. We found that CO2 chemisorbs on monometallic Ni55, core-shell Cu13Ni42, and decorated Cu12Ni43 and Cu43Ni12,whereas, it physisorbs on monometallic Cu55 and core-shell Cu42Ni13. The presence of surface Ni on the NPs is key in strongly adsorbing and activating the CO2 molecule(linear to bent transition and elongation of C=O bonds). This activation occurs through a charge transfer from the NPs to the CO2 molecule, where the local metal d-orbital density localization on surface Ni plays a pivotal role. This work identifies insightful structureproperty relationships for CO2 activation and highlights the importance of keeping a balance between NP stability and CO2 adsorption behavior in designing catalytic bimetallic NPs that activate CO2.	Natalie Austin Brandon Butina Giannis Mpourmpakis	2016	Progress in Natural Science:Materials International2016，26，5：	0

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