All-zinc coordinated nickel-complexes as molecular mimics for NiZn catalyst surfaces, a density functional theory study.
All-zinc coordinated nickel-complexes as molecular mimics for NiZn catalyst surfaces, a density functional theory study.
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全锌配位镍配合物作为 NiZn 催化剂表面的分子模拟物，密度泛函理论研究
DOI：
10.1039/c9dt02005e
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发表时间：
2019
影响因子：
4
通讯作者：
Fischer
中科院分区：
文献类型：
--
作者：
Hornung;Fischer
A prospective connection between Hume-Rothery inspired TM/E (TM = transition metal; E = Al, Ga, Zn) complexes and clusters with the related solid-state intermetallic TM/E compounds is presented with respect to the industrially relevant catalytic semihydrogenation of acetylene. The theoretical study dealing with [Ni(ER)n(C2Hx)4−n] (x = 2, 4; R = CH3, C5Me5,) calculated on the DFT level of theory shows intriguing structural and electronic properties of the examined complexes. Different Ni–E complexes show preferred binding of C2H2 over C2H4 in bridging positions between Ni and E depending on the [Ni(ER)n] fragment. These findings render molecular TM/E systems, such as Ni/Zn, promising candidates to mimic key intermediates of intermetallic catalysts applied in heterogeneous hydrogenation reactions. We put these findings into the context of existing synthetic results and illustrate different experimental approaches to obtain compounds of the general formula [TMaEb](Cp*)c(UHC)d (UHC = unsaturated hydrocarbon ligands) as potential surface models.
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钨的 13 族类胡萝卜素配体：配位和 C-H 激活
DOI：
--
发表时间：
2014
期刊：
影响因子：
--
作者：
Mariusz Molon;C. Gemel;R. Fischer
通讯作者：
R. Fischer
影响因子：
4.3
作者：
Hebben, Nicole;Himmel, Hans-Jorg;Scherer, Wolfgang
通讯作者：
Scherer, Wolfgang
影响因子：
--
作者：
T. Steinke;C. Gemel;M. Cokoja;M. Winter;R. Fischer
通讯作者：
T. Steinke;C. Gemel;M. Cokoja;M. Winter;R. Fischer
团簇 [Ma(GaCp*)b(CNR)c]（M = Ni、Pd、Pt）：合成、结构和 Ga/Zn 交换反应。
影响因子：
4.6
作者：
Mariusz Molon;Katharina Dilchert;C. Gemel;R. W. Seidel;J. Schaumann;R. Fischer
通讯作者：
R. Fischer
影响因子：
4.6
作者：
Bollermann, Timo;Cadenbach, Thomas;Fischer, Roland A.
通讯作者：
Fischer, Roland A.