Browsing Institutt for kjemisk prosessteknologi by Author "Åstrand, Per-Olof"
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Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De (Journal article, 2015)The density functional calculations presented here elucidate the nature of the interaction between the Co atom and dimer with a polyaromatic hydrocarbon (PAH). The results are analyzed in terms of structural, electronic, ... -
Evolution of Carbon Nanofiber-Supported Pt Nanoparticles of Different Particle Sizes: A Molecular Dynamics Study
Cheng, Hong-ye; Zhu, Yi-An; Chen, De; Åstrand, Per-Olof; Li, Ping; Qi, Zhiwen; Zhou, Xing-Gui (Journal article, 2014)Molecular dynamics simulations employing the ReaxFF reactive force field have been carried out to analyze the structural evolution of fishbone-type carbon nanofiber-supported Pt nanoparticles, with particle size ranging ... -
Influence of Carbon Support on Electronic Structure and Catalytic Activity of Pt Catalysts: Binding to the CO Molecule
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De (Journal article, 2016)Single-atom catalysts, especially with single Pt atoms, exhibit potentially improved catalytic activity as compared to metal clusters and metal surfaces. Here, the atop and bridged bondings of the CO molecule on the Pt/C ... -
Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations
Mahmoodinia, Mehdi; Ebadi, Mahsa; Åstrand, Per-Olof; Chen, De; Cheng, Hong-ye; Zhu, Yi-An (Journal article, 2014)A detailed density functional study of the Pt atom and the Pt dimer adsorption on a polyaromatic hydrocarbon (PAH) is presented. The preferred adsorption site for a Pt atom is confirmed to be the bridge site. Upon adsorption ... -
Tuning the Electronic Properties of Single-Atom Pt Catalysts by Functionalization of the Carbon Support Material
Mahmoodinia, Mehdi; Åstrand, Per-Olof; Chen, De (Journal article; Peer reviewed, 2017)When using support materials in heterogeneous catalysis, a fundamental understanding of the interactions between the catalyst and the support material is of critical importance. In this work, the stability, electronic ...