Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study

Schnur, Sebastian; Groß, Axel

doi:10.1103/physrevb.81.033402

Cited by 132 publications

(121 citation statements)

References 30 publications

(30 reference statements)

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“…Recently, Schnur et al [53] have studied strain and coordination effects in the adsorption on early 3d and 4d transition-metal surfaces (Sc, Ti, V, Cr, and Mn, Zr, Nb) using density functional theory. Their found that except for Mn and Zr, the CO binding to low coordinated sites of all considered early transition metals is weaker than the binding to the high coordinated sites.…”

Section: Discussionmentioning

confidence: 99%

Carbon-monoxide adsorption and dissociation on Nb(110) surface

Ning

Lan

Guo

et al. 2015

Applied Surface Science

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Section: Discussionmentioning

confidence: 99%

Carbon-monoxide adsorption and dissociation on Nb(110) surface

Ning

Lan

Guo

et al. 2015

Applied Surface Science

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“…The tensile strain on late transition metals strengthening the binding is universally accepted. [ 125 ] This understanding is supported by the d-band model where tensile strain narrows the d-band width, causing an upward shift of the d-band, allowing for stronger interaction with adsorbates. [ 126 ] However, the trend, ''tension strengthens binding'', is not always observed in theoretical calculations.…”

Section: Catalytic Properties Of Shape-controlled Nanomaterialsmentioning

confidence: 98%

Tuning Surface Properties of Low Dimensional Materials via Strain Engineering

Yang

Liu

et al. 2016

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The promising and versatile applications of low dimensional materials are largely due to their surface properties, which along with their underlying electronic structures have been well studied. However, these materials may not be directly useful for applications requiring properties other than their natal ones. In recent years, strain has been shown to be an additionally useful handle to tune the physical and chemical properties of materials by changing their geometric and electronic structures. The strategies for producing strain are summarized. Then, the electronic structure of quasi-two dimensional layered non-metallic materials (e.g., graphene, MX2, BP, Ge nanosheets) under strain are discussed. Later, the strain effects on catalytic properties of metal-catalyst loaded with strain are focused on. Both experimental and computational perspectives for dealing with strained systems are covered. Finally, an outlook on engineering surface properties utilizing strain is provided.

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“…It explains trends in reactivity from one transition metal to the next, and the effects of alloying, structure, strain, defects, and so forth. A large number of calculated and experimental results have been accounted for in this way (22)(23)(24)(25)(26)(27)(28)(29)(30)(31)(32)(33)(34)(35)(36). An example of experimental results explained by the d-band model is included in Fig.…”

Section: Density Functional Theory Calculations Of Surface Chemistrymentioning

confidence: 99%

Density functional theory in surface chemistry and catalysis

Nørskov

Abild‐Pedersen

Studt

et al. 2011

Proc. Natl. Acad. Sci. U.S.A.

1,864

1,342

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Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges. S urface chemistry is interesting and challenging for several reasons. It takes place at the border between the solid state and the liquid or gas phase and can be viewed as a meeting place between condensed-matter physics and chemistry. The phenomena at the solid-gas or solid-liquid interface are complicated for this reason. A chemical reaction at a metal surface, for instance, has all of the complexity of ordinary gas-phase reactions, but in addition the usual electron conservation rules do not apply because the metal provides a semi-infinite source of electrons at the Fermi level. A new set of concepts therefore needs to be developed to describe surface chemistry.An understanding of surface chemical reactions is necessary to describe a large number of surface phenomena including semiconductor processing, corrosion, electrochemistry, and heterogeneous catalysis. Heterogeneous catalysis alone has been estimated to be a prerequisite for more than 20% of all production in the industrial world (1), and it will most likely gain further importance in the years to come. The development of sustainable energy solutions represents one of the most important scientific and technical challenges of our time, and heterogeneous catalysis is at the heart of the problem. Most sustainable energy systems rely on the energy influx from the sun. Sunlight is diffuse and intermittent, and it is therefore essential to be able to store the energy, for example chemically as a fuel or in a battery. Such storage can then provide energy for the transportation sector and in decentralized applications, as it evens out temporal variations (2, 3). The key to providing an efficient transformation of energy to a chemical form or from one chemical form into another is the availability of suitable catalysts. In essentially all possible sustainable energy technologies, the lack of efficient and economically viable catalysts is a primary factor limiting their use (3, 4).In the present paper, we will discuss the status of the development of an understanding of surface chemistry. We will do this from a theoretical perspective, but it is important to stress that it is a close coupling between theory and experiment which has enabled the developments thus far. Surface science experiments have been invaluable in providing a quantitative description of a range of surface phenomena (5-14). This has been essential in benchmarking computational surface science based on density functional theory (DFT) calculations and in providing experimental guidance and verification of the concepts developed. This forms a good background for the development of an understanding of heterogeneous catalysis, which is the other part of this paper. We will show how the concepts dev...

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Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study

Cited by 132 publications

References 30 publications

Carbon-monoxide adsorption and dissociation on Nb(110) surface

Carbon-monoxide adsorption and dissociation on Nb(110) surface

Tuning Surface Properties of Low Dimensional Materials via Strain Engineering

Density functional theory in surface chemistry and catalysis

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