The adsorption of alcohols on strained Pt3Ni(111) substrates: a density functional investigation within the D3 van der Waals correction

2018 ◽  
Vol 20 (37) ◽  
pp. 24210-24221 ◽  
Author(s):  
Rafael Costa-Amaral ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Functional Investigation

In this theoretical study, we address the effect of strain and alloying on the adsorption of methanol, ethanol and glycerol on Pt3Ni(111) surfaces.

FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

2013 ◽  
Vol 02 (03n04) ◽  
pp. 1350015
Author(s):  
SONALI BARMAN ◽  
G. P. DAS ◽  
Y. KAWAZOE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Novel Technique ◽  
Defect Site ◽  
Positive Ions ◽  
Spin Polarized ◽  
Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).

Azobenzene Adsorption on the MoS2(0001) Surface: A Density Functional Investigation within van der Waals Corrections

2018 ◽  
Vol 122 (33) ◽  
pp. 18895-18901 ◽  
Author(s):  
L. Cabral ◽  
Fernando P. Sabino ◽  
Matheus P. Lima ◽  
G. E. Marques ◽  
Victor Lopez-Richard ◽  
...  
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Functional Investigation

scholarly journals A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

2016 ◽  
Vol 18 (18) ◽  
pp. 12920-12927 ◽  
Author(s):  
Ersen Mete ◽  
Ayşen Yılmaz ◽  
Mehmet Fatih Danışman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Self Assembled Monolayers ◽  
Functional Theory ◽  
Monolayer Adsorption ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Functional Investigation

Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations.

scholarly journals The Interaction of Hydrogen with the van der Waals Crystal γ-InSe

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2526 ◽  
Author(s):  
James Felton ◽  
Elena Blundo ◽  
Sanliang Ling ◽  
Joseph Glover ◽  
Zakhar R. Kudrynskyi ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Ion Source ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Experimental And Theoretical Studies

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide ( γ -InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications to be realised, the fundamental interactions of InSe with hydrogen must be understood. Here, we present a comprehensive experimental and theoretical study on the interaction of γ -InSe with hydrogen. It is shown that hydrogenation of γ -InSe by a Kaufman ion source results in a marked quenching of the room temperature photoluminescence signal and a modification of the vibrational modes of γ -InSe, which are modelled by density functional theory simulations. Our experimental and theoretical studies indicate that hydrogen is incorporated into the crystal preferentially in its atomic form. This behaviour is qualitatively different from that observed in other vdW crystals, such as transition metal dichalcogenides, where molecular hydrogen is intercalated in the vdW gaps of the crystal, leading to the formation of “bubbles” for hydrogen storage.

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections

2016 ◽  
Vol 18 (42) ◽  
pp. 29526-29536 ◽  
Author(s):  
Rafael L. H. Freire ◽  
Adam Kiejna ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Metal Substrates ◽  
Adsorption Of Water ◽  
Functional Investigation ◽  
Ethanol Adsorption

We report an extensive density functional theory investigation of water and ethanol adsorption on several Cu-, Pt-, and Au-based substrates including substrates with low-coordinated sites due to intermixing of Pt–Cu and Pt–Au in the topmost surface.

Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using DFT and Machine Learning

2018 ◽  
Author(s):  
Sherif Tawfik ◽  
Olexandr Isayev ◽  
Catherine Stampfl ◽  
Joseph Shapter ◽  
David Winkler ◽  
...  
Keyword(s):  
Machine Learning ◽  
Band Gap ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Building Blocks ◽  
Machine Learning Techniques ◽  
Interlayer Distance ◽  
Computational Screening ◽  
Wide Range

Materials constructed from different van der Waals two-dimensional (2D) heterostructures offer a wide range of benefits, but these systems have been little studied because of their experimental and computational complextiy, and because of the very large number of possible combinations of 2D building blocks. The simulation of the interface between two different 2D materials is computationally challenging due to the lattice mismatch problem, which sometimes necessitates the creation of very large simulation cells for performing density-functional theory (DFT) calculations. Here we use a combination of DFT, linear regression and machine learning techniques in order to rapidly determine the interlayer distance between two different 2D heterostructures that are stacked in a bilayer heterostructure, as well as the band gap of the bilayer. Our work provides an excellent proof of concept by quickly and accurately predicting a structural property (the interlayer distance) and an electronic property (the band gap) for a large number of hybrid 2D materials. This work paves the way for rapid computational screening of the vast parameter space of van der Waals heterostructures to identify new hybrid materials with useful and interesting properties.

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