Characterizing the Interaction of Pt and PtRu Clusters with Boron-Doped, Nitrogen-Doped, and Activated Carbon: Density Functional Theory Calculations and Parameterization

2008 ◽  
Vol 112 (35) ◽  
pp. 13607-13622 ◽  
Author(s):  
Chethan K. Acharya ◽  
Daniel I. Sullivan ◽  
C. Heath Turner
Keyword(s):  
Density Functional Theory ◽  
Activated Carbon ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Density ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Boron Doped

scholarly journals Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculations

2015 ◽  
Vol 17 (14) ◽  
pp. 8994-9000 ◽  
Author(s):  
Junying Zhang ◽  
Wenqiang Dang ◽  
Zhimin Ao ◽  
Scott K. Cushing ◽  
Nianqiang Wu
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Band Gap ◽  
Density Functional ◽  
Energy State ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Band Gap Narrowing ◽  
Visible Light Photocatalytic

NS co-existing with VO in La2Ti2O7 narrows the band gap and removes the localized energy state, leading to a strong visible light photocatalytic activity and enhancement of the UV performance.

Ab initio study on the stability of N-doped ZnO under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (22) ◽  
pp. 16774-16779 ◽  
Author(s):  
Xiaojing Sha ◽  
Fubo Tian ◽  
Da Li ◽  
Defang Duan ◽  
Binhua Chu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Doped Zno ◽  
The Stability

We perform first-principles density functional theory calculations to examine the stability of nitrogen-doped wurtzite ZnO under pressure.

scholarly journals Hardness ofT-carbon: Density functional theory calculations

2011 ◽  
Vol 84 (12) ◽  
Author(s):  
Xing-Qiu Chen ◽  
Haiyang Niu ◽  
Cesare Franchini ◽  
Dianzhong Li ◽  
Yiyi Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Density ◽  
Functional Theory

scholarly journals Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond

2018 ◽  
Vol 18 (4) ◽  
pp. 749 ◽  
Author(s):  
Sholihun Sholihun ◽  
Hana Pratiwi Kadarisman ◽  
Pekik Nurwantoro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Formation Energy ◽  
Geometry Optimization ◽  
Density Functional Theory Calculations ◽  
Energy Difference ◽  
Stable Configuration ◽  
Functional Theory ◽  
Substitutional Site ◽  
Nitrogen Doped

The geometry optimization of the nitrogen-doped diamond has been carried out by the density functional theory (DFT) calculations. We model the defective diamond of substitutional and interstitial nitrogen atoms by using a simple-cubic supercell. Atoms in the supercell are relaxed by allowing them to move so that the atomic forces are less than 5.0 × 10-3 eV/Å. We calculate the formation energy for substitutional and interstitial sites. We find that the formation energy for the substitutional defect is10.89 eV. We check the convergence of the calculation with respect to the k×k×k - Monkhorst-Pack grids. We show that the energy difference between k = 4 and 6 is very small (7.0 meV). We also check the calculations by using a 216-sites supercell and find that the energy difference is 0.10 eV. Thus, the calculations of the formation energy converge well. As for the interstitial defect, we model some possible configurations and find that the smallest formation energy is 21.88 eV. Therefore, the most stable configuration of the nitrogen-doped diamond belongs to the substitutional site.

Molecular chemisorption on passivated and defective boron doped silicon surfaces: a “forced” dative bond

2014 ◽  
Vol 16 (45) ◽  
pp. 24866-24873
Author(s):  
Khaoula Boukari ◽  
Eric Duverger ◽  
Philippe Sonnet
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Density Functional Theory Calculations ◽  
Silicon Surfaces ◽  
Functional Theory ◽  
Dative Bond ◽  
Boron Doped ◽  
Doped Silicon

We investigate the adsorption mechanism of a single trans 4-pyridylazobenzene molecule on a doped boron surface with or without boron-defects, by means of density functional theory calculations.

Vibrational Spectra of Nitrogen-Oxygen Defects in Nitrogen Doped Silicon using Density Functional Theory

2004 ◽  
Vol 810 ◽  
Author(s):  
F. Sahtout Karoui ◽  
A. Karoui ◽  
N. Inoue ◽  
G. A. Rozgonyi
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Nitrogen Vacancy ◽  
Local Vibration ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Oxygen Defects ◽  
Wafer Processing

ABSTRACTThe vibrational spectra of N-pairs and nitrogen-vacancy-oxygen defects in nitrogen doped Czochralski silicon have been investigated using density functional theory calculations. We found that 771 cm−1 and 967 cm−1 lines measured by FTIR are fingerprints for N-pairs in interstitial position. These confirm that nitrogen atoms are paired and bonded to Si atoms. Calculated local vibration modes of N2On complexes provide the best matching with observed FTIR frequency of N-O complexes. Nonetheless, VmN2On (m,n =1,2) can develop during crystal cooling or wafer processing, as revealed by local vibrational modes falling around, 806 and 815 cm−1 FTIR frequencies.

Methanol decomposition reactions over a boron-doped graphene supported Ru–Pt catalyst

2018 ◽  
Vol 20 (14) ◽  
pp. 9355-9363 ◽  
Author(s):  
Jemal Yimer Damte ◽  
Shang-lin Lyu ◽  
Ermias Girma Leggesse ◽  
Jyh Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Pt Catalyst ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Boron Doped ◽  
Doped Graphene

In-depth investigations of adsorption and decomposition of methanol over boron-doped graphene supported Ru–Pt catalyst are presented using periodic density functional theory calculations. Methanol decomposition on such catalyst proceeds through formation of methoxide (CH3O) and via stepwise dehydrogenation of formaldehyde (CH2O), formyl (CHO), and carbon monoxide (CO).

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