Catalyzed activation of CO2 by a Lewis-base site in W–Cu–BTC hybrid metal organic frameworks

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 宁波所知识产出

	Catalyzed activation of CO2 by a Lewis-base site in W–Cu–BTC hybrid metal organic frameworks
	Chen L(陈亮) ; Qiuju Zhang,a Lujie Cao,a Baihai Lib and Liang Chen*a
刊名	Chem. Sci.
	2012-06-27
期号	3 页码:2708—2715
通讯作者	陈亮
合作状况	李雨桐
中文摘要	A metal–organic framework (MOF)-based catalyst W–Cu–BTC is designed by hybridizing highly active W ions into Cu3(BTC)2(H2O)3 (also known as Cu–BTC or HKUST-1, BTC ？ 1,3,5-tricarboxylate benzene) frameworks based on density functional (DFT) calculations. We show that the hybrid W–Cu node plays a pivotal role in activating CO2 according to frontier molecular orbital theory. In contrast to the Lewis-acid nature of open metal sites in most MOFs, the exposed W ion in W–Cu–BTC is identified as a Lewis-base site, evidenced by the substantial electron donation from W ion to CO2. Kinetically, the linear CO2 molecule can be readily bent by forming a CO2–W complex after overcoming a negligible activation barrier of 0.09 eV. In addition, we present calculated infrared spectra (IR) and X-Ray spectra (XPS) for reference in future experimental studies.
学科主题	物理化学
原文出处	其他国内刊物
公开日期	2013-12-16
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/9645]
专题	宁波材料技术与工程研究所_宁波所知识产出
推荐引用方式 GB/T 7714	Chen L,Qiuju Zhang,a Lujie Cao,a Baihai Lib and Liang Chen*a. Catalyzed activation of CO2 by a Lewis-base site in W–Cu–BTC hybrid metal organic frameworks[J]. Chem. Sci.,2012(3):2708—2715.
APA	陈亮,&Qiuju Zhang,a Lujie Cao,a Baihai Lib and Liang Chen*a.(2012).Catalyzed activation of CO2 by a Lewis-base site in W–Cu–BTC hybrid metal organic frameworks.Chem. Sci.(3),2708—2715.
MLA	陈亮,et al."Catalyzed activation of CO2 by a Lewis-base site in W–Cu–BTC hybrid metal organic frameworks".Chem. Sci. .3(2012):2708—2715.