Design of Corrosion Resistant Alloys Using Density Functional Theory: Part I. O and Cl Adsorption Energy

2019 ◽  
Author(s):  
Huibin Ke ◽  
Christopher D. Taylor
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Corrosion Resistant

Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO2 Anatase (1 0 1) Surface

2011 ◽  
Vol 233-235 ◽  
pp. 491-494 ◽  
Author(s):  
Lin Yu ◽  
Yue Liu ◽  
Zhi Gang Wei ◽  
Gui Qiang Diao ◽  
Ming Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Function Method ◽  
Photocatalytic Oxidation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Low Concentrations ◽  
The Density Functional Theory ◽  
The World

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO2 to adsorb the arsenic. As the TiO2 surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO2 anatase (1 0 1) surface. All the arsenic(III) solution species such as H3AsO3, H2AsO3-1, HAsO3-2 and AsO3-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO2 surface.

Density Functional Theory Calculations of Arsenic(V) Structures on Perfect TiO2 Anatase (1 0 1) Surface

2011 ◽  
Vol 233-235 ◽  
pp. 495-498 ◽  
Author(s):  
Zhi Gang Wei ◽  
Yan Di Zou ◽  
Hai Xia Zeng ◽  
Xue Chun Zhong ◽  
Zhen Jun Cheng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Function Method ◽  
Photocatalytic Oxidation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Low Concentrations ◽  
The Density Functional Theory ◽  
The World

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO2 to adsorb the arsenic. As the TiO2 surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO2 anatase (1 0 1) surface. All the arsenic(III) solution species such as H3AsO3, H2AsO3-1, HAsO3-2 and AsO3-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO2 surface.

Density functional theory study of acrolein adsorption on graphyne

2015 ◽  
Vol 93 (11) ◽  
pp. 1261-1265
Author(s):  
A.R. Karami
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Adsorption Energy ◽  
Density Functional ◽  
Mulliken Charge ◽  
Density Functional Theory Study ◽  
Donor Molecule ◽  
Functional Theory ◽  
Charge Analysis ◽  
Semiconducting Property

We have used density functional theory to study the effect of acrolein adsorption on the electronic properties of graphyne. It is found that the acrolein molecule is physisorbed on graphyne sheets with small adsorption energy and large adsorption distance. Mulliken charge analysis indicates that charge is transferred from the acrolein molecule to the graphyne sheets. In the presence of this charge donor molecule, α- and β-graphyne with semimetallic properties and γ-graphyne with semiconducting property become n-type semiconductors. The sensitivity of the electronic properties of graphyne to the presence of acrolein indicates that graphyne sheets are appropriate materials to use as a sensor for acrolein detection.

Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

2016 ◽  
Vol 18 (13) ◽  
pp. 9112-9123 ◽  
Author(s):  
Magali Benoit ◽  
Nathalie Tarrat ◽  
Joseph Morillo
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Adsorption Energy ◽  
Density Functional ◽  
Shell Thickness ◽  
Au Nanoparticles ◽  
Core Shell ◽  
Gold Surfaces ◽  
Functional Theory

The adsorption of several small molecules on different gold surfaces, Au(001), strained Au(001) and Au(001) epitaxied on Fe(001), has been characterized using density functional theory.

scholarly journals Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Lihong Cheng ◽  
Tianliang Xu ◽  
Wenkui Li ◽  
Zhiqin Chen ◽  
Jianping Ai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Substitution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Alumina Surface ◽  
Adsorption Ability ◽  
Functional Theory ◽  
Adsorption Of Water ◽  
Total Adsorption

The structures and energies of the B and Ga incorporated γ-alumina surface as well as the adsorption of water are investigated using dispersion corrected density functional theory. The results show that the substitution of surface Al atom by B atom is not so favored as Ga atom. The substitution reaction prefers to occur at the tricoordinated A(4) sites. However, the substitution reaction becomes less thermodynamically favored when more Al atoms are substituted by B and Ga atoms on the surface. Moreover, the substitution of bulk Al atoms is not so favored as the Al atoms by B and Ga on the surface. The γ-alumina surface is found to have stronger adsorption ability for water than the B and Ga incorporated surface. The total adsorption energy increases as water coverage increases, while the stepwise adsorption energy decreases. The studies show the coverage of water at 7.5 H2O/nm2 (five H2O molecules per unit cell) can fully cover the active sites and the further water molecule could only be physically adsorbed on the surface.

scholarly journals SIMULATION OF VANADIUM OXIDE STRUCTURE ON ANATASE SURFACE BY DENSITY FUNCTIONAL THEORY

2019 ◽  
Vol 62 (4) ◽  
pp. 82-86
Author(s):  
Maria N. Golosnaya ◽  
Nadezhda A. Nikitina ◽  
Daria A. Pichugina ◽  
Nikolay E. Kuz’menko ◽  
Vasily V. Kaichev
Keyword(s):  
Density Functional Theory ◽  
Vanadium Oxide ◽  
Adsorption Energy ◽  
Density Functional ◽  
Active Form ◽  
Energy Functional ◽  
Basis Set ◽  
Functional Theory ◽  
Composite Surface ◽  
Tio2 Anatase

The article is devoted to results of systematic study of the structure transformation of V2O5 supported on TiO2 (anatase). The effect of (001) TiO2-anatase on the structural properties and morphology of V2O5 was analyzed using the spin-polarized density functional theory (DFT) in the periodic approach. The calculations were performed using the VASP code with PBE energy functional and plane wave basis set. The catalyst is represented as a periodic surface. The supercell includes four Ti – O layers and the top V2O5 layer. A lot of different forms of V2O5 (monomeric and polymeric structures, individual crystallites) on the TiO2 surface were considered. According to the calculations of the adsorption energy, vanadium oxide on the oxide composite surface can form various forms. The monomeric form is the most stable. Calculated value of adsorption energy is -1.16 eV. The ionic interaction causes a significant change in the interatomic distances between the vanadium atom and the oxygen atom from the support d (V – O (Ti)) for all active forms. The highest value d (V – O (Ti)) was found for catalyst with the polymeric active form. It suggests that the binding of the form with the anatas is the smallest. Theoretical studies have shown that the V2O5/TiO2 system is dynamic and can change the surface structure under the different conditions.

Density Functional Theory Study of the Adsorption of Metal Adatoms on Graphene

2021 ◽  
Vol 1016 ◽  
pp. 1863-1868
Author(s):  
Norio Nunomura ◽  
Jun Yamashita ◽  
Satoshi Sunada
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Copper Atom ◽  
First Principles ◽  
Density Functional ◽  
Aluminum Atom ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Nanocarbon Materials ◽  
The Difference

In this study, we investigated the influence of the interaction between graphene and other materials as a basis for controlling the electronic structure of nanocarbon materials. First-principles calculations based on density functional theory (DFT) were performed on the optimized structure, adsorption energies and electronic states when copper and aluminum atoms were placed on graphene. As a result, we found that copper and aluminum are stable at the bridge and the hollow site, respectively. It was found that the adsorption energy of aluminum atom on graphene is larger than that of copper atom. It is considered that the difference in adsorption energy is caused by the difference in the dominant electron orbitals of the copper atom and the aluminum atom.

Novel H2S multifunctional sensing materials; Cu or Ag-decorated (4,4)SWSiC nanotubes

2021 ◽  
Author(s):  
Rosa Safaiee ◽  
M. M. Golshan ◽  
M. Khalifeh
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

The density functional theory in Grimme’s D3 method is employed to study the H2S sensing ability of pristine, as well as Cu or Ag decorated, (4,4)SWSiCNT. The adsorption energy, most...

Selective adsorption of octadecylamine hydrochloride on the surface of KCl crystal: adsorption energy based on density functional theory

Adsorption ◽  
2019 ◽  
Vol 25 (8) ◽  
pp. 1553-1558 ◽  
Author(s):  
Enze Li ◽  
Peiyuan Ye ◽  
Wenting Cheng ◽  
Huaigang Cheng ◽  
Zhiping Du ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Selective Adsorption ◽  
Functional Theory

scholarly journals Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation

2018 ◽  
Vol 156 ◽  
pp. 06009
Author(s):  
Wahyu Aji Eko Prabowo ◽  
Supriadi Rustad ◽  
T. Sutojo ◽  
Nugraha ◽  
Subagjo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Active Site ◽  
Density Functional ◽  
Underlying Mechanism ◽  
Stable Configuration ◽  
Functional Theory ◽  
Energy Calculations ◽  
Methyl Butanoate ◽  
Edge Surface

Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO) or decarbonylation (DCO) processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT). This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

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