Theoretical aspects of methyl acetate and methanol activation on MgO(100) and (501) catalyst surfaces with application in FAME production
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DOI: 10.1016/j.apsusc.2016.09.114
Abstract: Abstract Density functional theory (DFT) calculations were carried out to study the activation of methyl acetate and methanol on MgO(100) and MgO(501) surfaces and integrated in the context of transesterification, interesterification and glycerolysis reactions used… read more here.
Keywords: methyl acetate; mgo 100; acetate methanol; step ... See more keywords
Comparison of interface structure of BCC metallic (Fe, V and Nb) films on MgO (100) substrate
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DOI: 10.1016/j.apsusc.2016.10.117
Abstract: Abstract This study systematically investigates the interface structure of three body-centered-cubic (BCC) metallic (Fe, V and Nb) films grown on MgO(100) substrates through experiments and simulations. Orientation relationships of their interfaces with the different lattice… read more here.
Keywords: bcc metallic; mgo 100; metallic films; interface structure ... See more keywords
Theoretical study of Sn adsorbed on the MgO(100) surface with defects
Sign Up to like & getrecommendations! Published in 2018 at "Comptes Rendus Chimie"
DOI: 10.1016/j.crci.2018.03.005
Abstract: Abstract In this study, the adsorption of Sn atom at various sites on the MgO(100) surface was characterized using a theoretical approach based on density functional theory calculations. Both regular adsorption centers (O2− and Mg2+)… read more here.
Keywords: theoretical study; mgo 100; surface; study adsorbed ... See more keywords
Reaction pathway of CH 4 /CO 2 reforming over Ni8/MgO(100)
Sign Up to like & getrecommendations! Published in 2017 at "Surface Science"
DOI: 10.1016/j.susc.2017.02.010
Abstract: Abstract First-principles calculations depended on density functional theory have been employed to explore the reaction mechanism of CH 4 /CO 2 reforming on Ni/MgO catalyst. The Ni8 cluster supported on the MgO(100) slab has been… read more here.
Keywords: reforming ni8; mgo 100; reaction pathway; reaction ... See more keywords
Using statistical learning to predict interactions between single metal atoms and modified MgO(100) supports
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DOI: 10.1038/s41524-020-00371-x
Abstract: Metal/oxide interactions mediated by charge transfer influence reactivity and stability in numerous heterogeneous catalysts. In this work, we use density functional theory (DFT) and statistical learning (SL) to derive models for predicting how the adsorption… read more here.
Keywords: learning predict; mgo 100; metal; statistical learning ... See more keywords
Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface
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DOI: 10.1039/d0cp04859c
Abstract: Porphyrins are key elements in organic–inorganic hybrid systems for a wide range of applications. Understanding their interaction with the substrate gives a handle on structural and electronic device properties. Here we investigate a single transition-metal… read more here.
Keywords: morphology dependent; 100 surface; dependent interaction; mgo 100 ... See more keywords
Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces
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DOI: 10.3390/app8122336
Abstract: In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti2CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the… read more here.
Keywords: magnetism; mgo 100; role; interface ... See more keywords
Controlling the electronic and physical coupling on dielectric thin films
Sign Up to like & getrecommendations! Published in 2020 at "Beilstein Journal of Nanotechnology"
DOI: 10.3762/bjnano.11.132
Abstract: Ultrathin dielectric/insulating films on metals are often used as decoupling layers to allow for the study of the electronic properties of adsorbed molecules without electronic interference from the underlying metal substrate. However, the presence of… read more here.
Keywords: coupling dielectric; thin films; mgo 100; physical coupling ... See more keywords