Blar i NTNU Open på forfatter "Mahmoodinia, Mehdi"
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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, ... -
Electronic Structure, Stability, and Chemical Reactivity of Transition-Metal Catalysts Supported by Graphene Nanomaterials
Mahmoodinia, Mehdi (Doctoral theses at NTNU;2017:353, Doctoral thesis, 2017)Graphene, a 2D monolayer of graphite, has emerged as a novel material in many areas, such as catalysis and energy storage devices. Because of fascinating properties, such as remarkable surface area, superior electric ... -
Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol
Mahmoodinia, Mehdi; Trinh, Thuat; Åstrand, Per-Olof; Tran, Quang Khanh (Journal article; Peer reviewed, 2017)Catalytic decomposition of ethylene glycol on the Pt13 cluster was studied as a model system for hydrogen production from a lignocellulosic material. Ethylene glycol was chosen as a starting material because of two reasons, ... -
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 ... -
Interaction of hydrogen with flat (0001) and corrugated (11–20) and (10–12) cobalt surfaces: Insights from experiment and theory
Weststrate, Kees-Jan; Mahmoodinia, Mehdi; Farstad, Mari Helene; Svenum, Ingeborg-Helene; Strømsheim, Marie Døvre; Niemantsverdriet, Hans; Venvik, Hilde Johnsen (Journal article; Peer reviewed, 2019)Cobalt catalysts are used on a commercial scale to produce synthetic fuels via the Fischer-Tropsch synthesis process. As adsorbed hydrogen atoms are involved in many of the elementary reaction steps that occur on the ... -
Investigations of Pd3Au(100) as a catalytic model system
Hådem, Gaute Osaland (Master thesis, 2018)Catalysts are defined as materials that lowers the activation energy of a reaction, without being consumed. In heterogeneous catalysis they are commonly transitions metals which have been refined to small particles using ... -
Methodology Development for the Characterization of Carbon Formed in the Direct Process
Toutounji, Abdulrahman (Master thesis, 2019) -
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 ... -
Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations
Wang, Yalan; Xiao, Ling; Qi, Yanying; Mahmoodinia, Mehdi; Feng, Xiang; Yang, Jia; Zhu, Yi-An; Chen, De (Peer reviewed; Journal article, 2019)Understanding the scaling relations of adsorption energies and activation energies greatly facilitates the computational catalyst design. To reduce the computational cost and guarantee efficiency, improved scaling relations ... -
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 ...