scholarly journals First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yunmi Huang ◽  
Haijun Luo ◽  
Changkun Dong
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Decomposition Process ◽  
First Principles Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Stable Structures

Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface.

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3

2017 ◽  
Vol 19 (42) ◽  
pp. 28928-28935 ◽  
Author(s):  
Ya Yang ◽  
Jihua Zhang ◽  
Shunbo Hu ◽  
Yabei Wu ◽  
Jincang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Cation Vacancies ◽  
First Principles Study

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga2O3 in the presence of cation vacancies.

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

2016 ◽  
Vol 30 (25) ◽  
pp. 1650176 ◽  
Author(s):  
Shuying Zhong ◽  
Fanghua Ning ◽  
Fengya Rao ◽  
Xueling Lei ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects

2013 ◽  
Vol 91 (1) ◽  
pp. 81-84
Author(s):  
Aqeel Mohsin Ali
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Relative Stabilities ◽  
The Density Functional Theory ◽  
Field Dependent

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C20 cage are investigated.

Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

2018 ◽  
Vol 07 (03) ◽  
pp. 1850019 ◽  
Author(s):  
S. Belhachi ◽  
S. Amari ◽  
B. Bouhafs
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Ordering ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Indirect Band Gap

We present first-principles calculations of the structural, electronic and magnetic properties of Gd-doped [Formula: see text] based on the density functional theory within [Formula: see text] schemes. It is found that Gd atom favors substituting for Al site. Compared with undoped [Formula: see text], the Gd-doped [Formula: see text] has become an indirect band gap semiconductor of reduced band gap. The magnetic moment [Formula: see text] per molecule mainly comes from Gd ion with little contribution from the Ga, Al and N atoms. It is confirmed that the ferromagnetic configuration is stable for [Formula: see text]. It is found also that there is hybridization between the forbital of the Gd atom and the [Formula: see text] orbital of the N atom.

Adsorption and dissociation of COCl2 on the rutile TiO2(110) surfaces: A systematic first-principles study

2021 ◽  
Author(s):  
Pan Deng ◽  
Liang Li ◽  
Dachun Liu ◽  
Xiumin Chen ◽  
Wenlong Jiang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of phosgene (COCl2) molecule on three kinds of rutile TiO2(110) surface (Stoichiometric: TiO2-Sto; Oxygen defective: TiO2-Ov; Substoichiometric: TiO1.875) was investigated based on the density functional theory...

First-Principles Study on Cl Adsorption on γ-TiAl(100) Surface

2013 ◽  
Vol 803 ◽  
pp. 370-374
Author(s):  
Si Jia Zhao ◽  
Li Ying Zhou ◽  
Fu He Wang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Hollow Site ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Result Show ◽  
Cl Atoms ◽  
Cl Atom

The adsorption of Cl on the γ-TiAl (100) surface is studied by using the first-principles calculations based on the density-functional theory. The calculated result show that the most stable site for Cl adsorption is the four-fold-hollow site denoted by HFa. The binding energy per Cl atom increases when the coverage is more than 0.75ML. The Cl atoms are more likely to interact with the Ti atoms than the Al atoms from not only the electronic structure but also the atomic structure.

Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases

2016 ◽  
Vol 30 (21) ◽  
pp. 1650147 ◽  
Author(s):  
S. Ferahtia ◽  
S. Saib ◽  
N. Bouarissa
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
Two Phases

The present study deals with first-principles calculations of the thermal properties of ZnTe in the two phases namely, zinc-blende and wurtzite. The calculations are mainly performed using the density functional theory with the local density approximation and response-function calculations. The full phonon dispersions throughout the Brillouin zone are presented. The temperature dependence of the lattice parameters, bulk modulus, entropy and heat capacity are examined and discussed. Our findings agree reasonably well with those available in the literature.

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