Size-Dependence of the Adsorption Energy of CO on Pt Nanoparticles: Tracing Two Intersecting Trends by DFT Calculations

2017 ◽  
Vol 121 (32) ◽  
pp. 17371-17377 ◽  
Author(s):  
Svetlana S. Laletina ◽  
Mikhail Mamatkulov ◽  
Elena A. Shor ◽  
Vasily V. Kaichev ◽  
Alexander Genest ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Adsorption Energy ◽  
Size Dependence ◽  
Pt Nanoparticles

scholarly journals Effect of graphene support on large Pt nanoparticles

2016 ◽  
Vol 18 (48) ◽  
pp. 32713-32722 ◽  
Author(s):  
L. G. Verga ◽  
J. Aarons ◽  
M. Sarwar ◽  
D. Thompsett ◽  
A. E. Russell ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Large Scale ◽  
Pt Nanoparticles ◽  
Support Effects

Large scale DFT calculations of Pt nanoparticles supported on graphene explore the non-trivial interplay of size and support effects.

scholarly journals Kinetics, energetics, and size dependence of the transformation from Pt to ordered PtSn intermetallic nanoparticles

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5336-5345 ◽  
Author(s):  
Minda Chen ◽  
Yong Han ◽  
Tian Wei Goh ◽  
Rong Sun ◽  
Raghu V. Maligal-Ganesh ◽  
...  
Keyword(s):  
Mesoporous Silica ◽  
Size Dependence ◽  
Pt Nanoparticles ◽  
Transformation Mechanism ◽  
Intermetallic Nanoparticles

Well-defined Pt nanoparticles encapsulated in mesoporous silica allow us to demonstrate the transformation mechanism/kinetics from monometallic Pt to intermetallic PtSn.

DFT STUDY OF METHYL (CH3) AND HYDROXYL (OH) ADSORPTION ON A GOLD (001) SURFACE

2019 ◽  
Vol 26 (05) ◽  
pp. 1850198 ◽  
Author(s):  
G. B. BOUKA-PIVOTEAU ◽  
M. N’DOLLO ◽  
B. R. MALONDA-BOUNGOU ◽  
B. MALOUMBI ◽  
P. S. MOUSSOUNDA ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Surface Energy ◽  
Dft Calculations ◽  
Adsorption Energy ◽  
Energy Surface ◽  
Geometrical Parameters ◽  
Oh Radical ◽  
Spin Polarized ◽  
Surface Dipole ◽  
Adsorption Energies

We used the DACAPO code with the GGA-PW91 approximation to study the adsorption of methyl (CH3) and hydroxyl (OH) for four- and five-layer gold (Au) (001) slabs. We have determined for each species the best binding site, adsorption energy, the change in the work function, surface energy, surface dipole moment, geometrical parameters and projected density of states (PDOS). We performed spin-unpolarized and spin-polarized DFT calculations for free and adsorbed CH3 and OH species. The most important point is that the spin polarization diminishes the adsorption energies but does not change the geometrical parameters. For the CH3 species, only the top site was found to be stable for different coverages. We found that during the optimization phase, the hollow and bridge sites were found to be unstable. In both cases the CH3 species moves toward the top site. We observe that the adsorption energy decreases when increasing the coverage. However, the OH species was stable in all investigated sites (top, bridge and hollow). We notice that the adsorption energy is dependent on the number of slab layers and the bridge is the best site in adsorption energy. The analysis of the calculated O PDOS of OH radical shows a mixing between the O orbitals and the Au bands.

Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value

Nano Letters ◽  
2012 ◽  
Vol 12 (4) ◽  
pp. 2134-2139 ◽  
Author(s):  
Ilya V. Yudanov ◽  
Alexander Genest ◽  
Swetlana Schauermann ◽  
Hans-Joachim Freund ◽  
Notker Rösch
Keyword(s):  
Metal Nanoparticles ◽  
Adsorption Energy ◽  
Size Dependence ◽  
Minimum Value

scholarly journals Nanoscale Chemical Imaging of Coadsorbed Thiolate Self-assembled Monolayers on Au(111) by Tip-Enhanced Raman Spectroscopy

2022 ◽  
Author(s):  
Feng Shao ◽  
Liqing Zheng ◽  
Jinggang Lan ◽  
Renato Zenobi
Keyword(s):  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Adsorption Energy ◽  
Density Functional ◽  
Phase Segregation ◽  
Self Assembled Monolayers ◽  
Ambient Conditions ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Tip Enhanced Raman Spectroscopy

Self-assembled monolayers (SAMs) of thiolates on metal surfaces are of key importance for engineering surfaces with tunable properties. However, it remains challenging to understand binary thiolate SAMs on metals at the nanoscale under ambient conditions. Here we employ tip-enhanced Raman spectroscopy (TERS) and density functional theory (DFT) calculations to investigate local information of binary SAMs on Au(111) coadsorbed from an equimolar mixture of p-cyanobenzenethiol (pCTP) and p-aminothiophenol (pATP), including chemical composition, coadsorption behavior, phase segregation, plasmon-induced photocatalysis, and solvation effects. We found that upon competitive adsorption of pCTP and pATP on Au(111) from a methanolic solution, the coadsorption initially occurs randomly and homogeneously; eventually, pATP is replaced by pCTP through gradual growth of pCTP nanodomains. TERS imaging also allows for visualization of the plasmon-induced coupling of pATP to p,p’-dimercaptoazobenzene (DMAB) and the solvation-induced phase segregation of the binary SAMs into nanodomains, with a spatial resolution of ~9 nm under ambient conditions. According to DFT calculations, these aromatic thiolates differing only in their functional groups, -CN versus –NH2, show different adsorption energy on Au(111) in vacuum and methanol, and thus the solvation effect on adsorption energy of these thiolates in methanol can determine the dispersion state and replacement order of the binary thiolates on Au(111).

DRIFTS study of CO adsorption on Pt nanoparticles supported by DFT calculations

2017 ◽  
Vol 426 ◽  
pp. 1-9 ◽  
Author(s):  
Claudia Lentz ◽  
Sara Panahian Jand ◽  
Julia Melke ◽  
Christina Roth ◽  
Payam Kaghazchi
Keyword(s):  
Dft Calculations ◽  
Co Adsorption ◽  
Pt Nanoparticles

Theoretical investigation of properties of boron nitride nanocages and nanotubes as high-performance anode materials for lithium-ion batteries

2017 ◽  
Vol 95 (6) ◽  
pp. 687-690 ◽  
Author(s):  
Meysam Najafi
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Lithium Ion Batteries ◽  
Adsorption Energy ◽  
Anode Materials ◽  
High Performance ◽  
Density Functional ◽  
Lithium Ion ◽  
Functional Theory

In this paper, applications of B30N30, B36N36, BNNT(8, 0), and BNNT(10, 0) as anode materials for lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (Vcell) and adsorption energy (Ead) of BNNT(8, 0) and BNNT(10, 0) were higher than B30N30 and B36N36 by approximately 0.405 V and 5.25 kcal/mol, respectively. The F functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of lithium-ion batteries was investigated. Results show that the F functionalization of studied nanostructures increases the average values of Vcell and Ead by approximately 0.182 V and 8.89 kcal/mol, respectively. Obtained results propose that F functionalized B36N36 and BNNT(10, 0) have larger Vcell and Ead values, and therefore, these nanostructures have a higher potential as anode materials for the lithium-ion battery.

scholarly journals Ethanol, O, and CO adsorption on Pt nanoparticles: effects of nanoparticle size and graphene support

2018 ◽  
Vol 20 (40) ◽  
pp. 25918-25930 ◽  
Author(s):  
L. G. Verga ◽  
A. E. Russell ◽  
C.-K. Skylaris
Keyword(s):  
Dft Calculations ◽  
Co Adsorption ◽  
Pt Nanoparticles ◽  
Nanoparticle Size ◽  
Support Effects

DFT calculations reveal aspects of size and support effects for Pt nanoparticles on graphene interacting with O, CO and ethanol.

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