Structural, electronic and adsorption properties of Rh(111)/Mo(110) bimetallic catalyst: A DFT study

Palotás, Krisztián; Bakó, Imre; Bugyi, László

doi:10.1016/j.apsusc.2016.08.020

Cited by 11 publications

(7 citation statements)

References 52 publications

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“…69,70 Moreover, they treat both inter-and intramolecular 18,19,43,71 (including through-bond) interactions on equal footing (including through bond) and, thus, capably describe phenomena that are of a mixed or non-covalent nature, e.g., dative bonds, 27,72,73 as well as chemisorption and physisorption processes 221,222 (through a "periodic EDA" by Tonner et al 223 ). Owing to the numerous levels of accuracy possible, including multireference variants, 41,74 it is also possible to treat strongly correlated systems 75 and molecules having elongated bonds.…”

Section: Figmentioning

confidence: 99%

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

Pastorczak¹,

Corminbœuf²

2017

The Journal of Chemical Physics

111

102

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Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wavefunction or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in this complexity leaving the results obtained difficult to rationalize. To handle this overabundance of information, computational chemists have developed tools and methodologies that assist in composing a more intuitive picture that permits better understanding of the intricacies of chemical behavior. In particular, the fundamental comprehension of phenomena governed by non-covalent interactions is not easily achieved in terms of either the total wavefunction or the total electron density, but can be accomplished using more informative quantities. This perspective provides an overview of these tools and methods that have been specifically developed or used to analyze, identify, quantify, and visualize non-covalent interactions. These include the quantitative energy decomposition analysis schemes and the more qualitative class of approaches such as the Non-covalent Interaction index, the Density Overlap Region Indicator, or quantum theory of atoms in molecules. Aside from the enhanced knowledge gained from these schemes, their strengths, limitations, as well as a roadmap for expanding their capabilities are emphasized. ©2017Author(s

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Section: Figmentioning

confidence: 99%

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

Pastorczak¹,

Corminbœuf²

2017

The Journal of Chemical Physics

111

102

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“…The study of metal-metal interfaces is crucial for many industrial processes and technological applications [1][2][3], including growth modes in thin films [4,5], catalysis [6], as well as many experimental techniques used in nanotechnology such as those involving metallic tips on metal surfaces [7]. Theoretical support in designing metallic interfaces is essential as it can provide information that is extremely difficult to extract experimentally.…”

Section: Introductionmentioning

confidence: 99%

A simple descriptor for energetics at fcc-bcc metal interfaces

2018

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We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to the interface. We have applied this to 36 bcc-fcc metal interfaces in the (100) orientation and found a clear dependence of the interface energy on the difference between the work functions of the two metals, on the one hand, and the total number of d electrons on the other. Greater mechanical deformations were observed in fcc crystals than in their bcc counterparts. For each bcc metal, the interface energy was found to follow the position of its d band, whereas the same was not observed for fcc.Keywords: Metallic interfaces, interface energy, work of separation, ab initio simulations, surface energy c 2018. This is made available under the CC-BY-NC-ND 4.0 license, http://creativecommons.org/licenses/by-nc-nd/4.0/ .

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“…Meanwhile, the Cu 2p peaks shifted to the higher energy side and show more oxidized state (Figure S20), indicating the charge transfer from Cu to Rh. Besides, the higher work function of Rh (5.4 eV) than Cu (4.79 eV) indicates the energetically favorable electron transfer from Cu to Rh, , and resulting in the high electron density and more metallic state in Rh atoms (Figure S21). The electron transfer from Cu to Rh leads to the electron accumulation in Rh sites and results in the electron asymmetric distribution in RhCu NCs.…”

Section: Resultsmentioning

confidence: 99%

Electronic Asymmetric Distribution of RhCu Bimetallic Nanocrystals for Enhancing Trifunctional Electrocatalysis

Zhang

Zhao

Zhang

et al. 2020

ACS Appl. Mater. Interfaces

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Developing efficient and durable multifunctional electrocatalysts for oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and oxygen reduction reaction (ORR) is of significant importance for many electrochemical energy devices, such as water electrolyzers, metal–air batteries, and fuel cells. Herein, the Rh–Cu alloy nanocrystals (NCs) are prepared with a simple wet-chemical approach. The tuning of morphology and the asymmetric electron distribution provide more efficient Rh–Cu bimetallic sites. Meanwhile, the incorporation of Cu into the Rh lattice could reduce the oxidation of Rh–Cu bimetallic sites and increase the catalytic stability. Under the tuning of the composition, the drastically enhanced electrocatalytic activities of HER, OER, and ORR are achieved in the Rh6Cu1 NCs with the cell voltage required to be as low as 1.55 V to accomplish an overall water splitting of 10 mA cm–2 and a maximum power density of 142.58 mW cm–2 for a zinc–air battery with good stability, representing the best trifunctional electrocatalysts for all we know. This work highlights the design and control of Rh–Cu NCs, which could be a potential alternative approach to trifunctional catalysis and further boosts the development of the bimetallic electrocatalysts in the energy conversion system.

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Structural, electronic and adsorption properties of Rh(111)/Mo(110) bimetallic catalyst: A DFT study

Cited by 11 publications

References 52 publications

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions

A simple descriptor for energetics at fcc-bcc metal interfaces

Electronic Asymmetric Distribution of RhCu Bimetallic Nanocrystals for Enhancing Trifunctional Electrocatalysis

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