Density functional theoretical investigation on structure, optical response and hydrogen adsorption properties of B9/metal–B9 clusters

2013 ◽  
Vol 15 (21) ◽  
pp. 8303 ◽  
Author(s):  
Swastika Banerjee ◽  
Ganga Periyasamy ◽  
Swapan K. Pati
Keyword(s):  
Theoretical Investigation ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Optical Response ◽  
Adsorption Properties

Probing hydrogen adsorption behaviors of Ti- and Ni-decorated carbon nanotube by density functional theory

2017 ◽  
Vol 16 (07) ◽  
pp. 1750065 ◽  
Author(s):  
Feng Mei ◽  
Xinguo Ma ◽  
Yeguang Bie ◽  
Guowang Xu
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
High Capacity ◽  
Adsorption Properties ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

The hydrogen adsorption properties of Ti and Ni atoms as media on single-walled carbon nanotube (SWCNT) have been studied by density functional theory (DFT) incorporating a pragmatic method to correctly describe van der Waals interactions. The results show that both Ti and Ni atoms can reliably adhere to single-walled carbon nanotube, respectively, making strong TM[Formula: see text]C bonds. Meantime, it is found that the average adsorption energies of H2 by Ti and Ni atoms are decreased with the increase of the amount of H2 adsorption. Ti or Ni atoms can bind up to no more than six H2 molecules on a carbon nanotube. It is inferred that these transition metals (TMs) can adsorb molecular hydrogen through likely Kubas-type interaction. By comparing the interaction energies among TM and H atoms, it can be identified that the hydrogen adsorption properties of Ti atoms are superior to those of Ni atoms at certain conditions. The present investigation is useful in the wider development of carbon-based nanomaterials as potential high-capacity H2 storage media.

The Stability and Hydrogen Adsorption Properties of Ti Doped Superatomic-Al12C Cluster

2017 ◽  
Vol 263 ◽  
pp. 155-159
Author(s):  
Xue Ke Wu ◽  
Song Zhang ◽  
Li Yue ◽  
Tao Jing
Keyword(s):  
Structural Stability ◽  
Density Functional ◽  
Gap Analysis ◽  
Hydrogen Adsorption ◽  
Energy Gap ◽  
Strong Stability ◽  
Adsorption Properties ◽  
Hydrogen Molecules ◽  
The Stability ◽  
Physical And Chemical

The structural stability, metallicity and hydrogen adsorption properties of Ti doped superatomic-Al12C cluster have been investigated by first-principles based on density functional theory. The results show that the structural stability of Al12C has been enhanced after replacing the central Al atom of icosahedra Al13 configuration by carbon atom, and the most stable structure and stability of Al12CTi and the lowest energy structures of Al12CTi (H2)n (n=1-8) are searched and discussed. Moreover, the Al12CTi (H2)6 not only exhibits strong stability according to HOMO-LUMO energy gap analysis, but also absorbs six hydrogen molecules in the absorb energy range of physical and chemical absorption, which could be considered as a candidate for hydrogen absorption materials development.

Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters

2021 ◽  
Vol 23 (14) ◽  
pp. 8739-8751
Author(s):  
Priscilla Felício-Sousa ◽  
Karla F. Andriani ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Adsorption Properties ◽  
Functional Theory

Here, we report a theoretical investigation, based on density functional theory, into the role of the d-states occupation on the adsorption properties of CH4, CO, H2 and CH3OH on 3d 13-atom transition-metal (TM13) clusters (TM = Fe, Co, Ni, Cu).

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

2019 ◽  
Author(s):  
Jack Pedersen ◽  
Thomas Batchelor ◽  
Alexander Bagger ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Co Adsorption ◽  
Reduction Reaction ◽  
Supervised Machine Learning ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Co Reduction ◽  
Disordered Alloy

Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.

scholarly journals A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers

2021 ◽  
Vol 7 (7) ◽  
pp. 101
Author(s):  
Ian Shuttleworth
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Binding Energies ◽  
High Symmetry ◽  
Density Functionals ◽  
Functional Theory ◽  
Ligand Effects ◽  
Ferromagnetic Alloys ◽  
Depth Study

A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

2020 ◽  
Vol 6 (2) ◽  
pp. 20
Author(s):  
Maxim N. Popov ◽  
Thomas Dengg ◽  
Dominik Gehringer ◽  
David Holec
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Adsorption Properties ◽  
Cryogenic Temperatures ◽  
Grand Canonical Monte Carlo ◽  
New Material ◽  
Grand Canonical ◽  
Carbon Based

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

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