scholarly journals Hyper-Cross-Linked Polystyrene as a Stabilizing Medium for Small Metal Clusters

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5294
Author(s):  
Alexey V. Bykov ◽  
Galina N. Demidenko ◽  
Linda Zh. Nikoshvili ◽  
Lioubov Kiwi-Minsker
Keyword(s):  
Dft Calculations ◽  
Metal Clusters ◽  
Active Phase ◽  
Basis Sets ◽  
Adsorption Complexes ◽  
Triple Zeta ◽  
Catalytic Supports ◽  
Small Clusters ◽  
First Time ◽  
Thermal And Chemical Stability

Among different polymers nanostructured cross-linked aromatics have the greatest potential as catalytic supports due to their exceptional thermal and chemical stability and preservation of the active phase morphology. This work studies the ability of hyper-cross-linked polystyrene (HPS) to stabilize small Pdn and Ptn (n = 4 or 9) clusters. Unrestricted DFT calculations were carried out for benzene (BZ) adsorption at the BP level of theory using triple-zeta basis sets. The adsorption of BZ rings (stepwise from one to four) was found to result in noticeable gain in energy and stabilization of resulting adsorption complexes. Moreover, the interaction of metal clusters with HPS micropores was also addressed. For the first time, the incorporation of small clusters in the HPS structure was shown to influences its geometry resulting in the stabilization of polymer due to its partial relaxation.

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss

2015 ◽  
Vol 17 (43) ◽  
pp. 28463-28483 ◽  
Author(s):  
Thomas M. Soini ◽  
Notker Rösch
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Scaling Relations ◽  
Computational Studies ◽  
Transition Metal Clusters ◽  
Size Dependent ◽  
Adsorption Complexes

Scaling relations on the basis of accurate DFT results are a useful tool for analyzing size-dependent properties of transition metal clusters and adsorption complexes on such systems.

scholarly journals Kinetic Monte Carlo Simulation of Clustering in an Al-Mg-Si-Cu Alloy

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4523
Author(s):  
Qilu Ye ◽  
Jianxin Wu ◽  
Jiqing Zhao ◽  
Gang Yang ◽  
Bin Yang
Keyword(s):  
Activation Energy ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Complex Interaction ◽  
Cu Alloy ◽  
Cu Alloys ◽  
Simulation Results ◽  
Small Clusters ◽  
First Time

The mechanism of the clustering in Al-Mg-Si-Cu alloys has been a long-standing controversial issue. Here, for the first time, the mechanism of the clustering in the alloy was investigated by a Kinetic Monte Carlo (KMC) approach. In addition, reversion aging (RA) was carried out to evaluate the simulation results. The results showed that many small-size clusters formed rapidly in the early stages of aging. With the prolongation of aging time, the clusters merged and grew. The small clusters formed at the beginning of aging in Al-Mg-Si-Cu alloy were caused by initial vacancies (quenching vacancies). The merging and decomposition of the clusters were mainly caused by the capturing of vacancies, and the clusters had a probability to decompose before reaching a stable size. After repeated merging and decomposition, the clusters reach stability. During RA, the complex interaction between the cluster merging and decomposition leaded to the partial irregular change of the hardness reduction and activation energy.

Role of Quantum-size Effects on the Dehydrogenation of CH4 on 3d TMn Clusters: DFT Calculations Combined with Data Mining

2022 ◽  
Author(s):  
Karla Furtado Andriani ◽  
Priscilla Felício Sousa ◽  
Felipe Orlando Morais ◽  
Juarez L. F. Da Silva
Keyword(s):  
Data Mining ◽  
Transition Metal ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Size Effects ◽  
Metal Clusters ◽  
Quantum Size Effects ◽  
Transition Metal Clusters ◽  
Quantum Size

In this work, we report a theoretical investigation of the role of quantum-size effects (QSE) on the dehydrogenation of methane (CH4) on 3d transition-metal clusters, TMn , where TM =...

scholarly journals Vertical profiles of sub-micron aerosol single scattering albedo over Indian region immediately before monsoon onset and during its development: Research from the SWAAMI field campaign

2019 ◽  
Author(s):  
Mohanan R. Manoj ◽  
Sreedharan K. Satheesh ◽  
Krishnaswamy K. Moorthy ◽  
Hugh Coe
Keyword(s):  
Active Phase ◽  
Single Scattering ◽  
Single Scattering Albedo ◽  
Development Research ◽  
Aerosol Absorption ◽  
South West ◽  
Aerosol Scattering ◽  
First Time ◽  
Geographical Locations

Abstract. Vertical structures of aerosol single scattering albedo (SSA), from near the surface through the free troposphere, have been estimated for the first time at distinct geographical locations over the Indian mainland and adjoining oceans, using in-situ measurements of aerosol scattering and absorption coefficients aboard the FAAM BAe-146 aircraft during the South West Asian Aerosol Monsoon Interactions (SWAAMI) campaign from June to July 2016. These are used to examine the spatial variation of SSA profiles and also to characterize its transformation from just prior to the onset of Indian Summer Monsoon (June 2016) to its active phase (July 2016). Very strong aerosol absorption, with SSA values as low as 0.7, persisted in the lower altitudes (

Polarization consistent basis sets using the projector augmented wave method: a renovation brought by PAW into Gaussian basis sets

2020 ◽  
Vol 22 (46) ◽  
pp. 27037-27052
Author(s):  
Quan Manh Phung ◽  
Masaya Hagai ◽  
Xiao-Gen Xiong ◽  
Takeshi Yanai
Keyword(s):  
Dft Calculations ◽  
Basis Set ◽  
Basis Sets ◽  
Wave Method ◽  
Gaussian Basis Sets ◽  
New Family ◽  
Consistent Basis ◽  
Projector Augmented Wave

A new family of polarization consistent basis set, combined with the projector augmented wave method, was introduced. The basis sets are compact and have good performance as compared to conventional all-electron basis sets in DFT calculations.

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