Single-atom Pt on non-metal modified graphene sheets as efficient catalysts for CO oxidation

2019 ◽  
Vol 43 (24) ◽  
pp. 9555-9565 ◽  
Author(s):  
Yanan Tang ◽  
Haiquan Zhang ◽  
Jincheng Zhou ◽  
Weiguang Chen ◽  
Huadou Chai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Graphene Sheets ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Modified Graphene

By the density functional theory (DFT) calculations, the formation geometries, electronic structures and catalytic properties of metal Pt and nonmetal (NM) atom-co-modified graphene (Pt–3NM–graphene, NM = N, Si, P) as reactive substrates were investigated.

Graphenylene-supported single-atom (Ru and Mo) catalysts for CO and NO oxidations

2020 ◽  
Vol 44 (36) ◽  
pp. 15733-15741
Author(s):  
Weiguang Chen ◽  
Zhiwen Wang ◽  
Yingqi Cui ◽  
Zhaohan Li ◽  
Yi Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Catalytic Properties ◽  
Single Atom ◽  
Functional Theory

Based on density functional theory (DFT) calculations, the adsorption geometries, stability and catalytic properties of single-atom Ru and Mo anchored on graphenylene sheets (gra-Ru and gra-Mo) are comparatively investigated.

The Pivotal Alkyne Group in the Mutual Size-Conversion of Au9 with Au10 Nanoclusters

2021 ◽  
Author(s):  
Xiaohang Wu ◽  
Ying Lv ◽  
Yuyuan Bai ◽  
Haizhu Yu ◽  
Manzhou Zhu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Dft Calculations ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory

Herein, density functional theory (DFT) calculations were performed to elucidate the mechanism of the reversible single atom size conversion between [Au10(DMPP)4(C6H11C≡C)]3+ and [Au9(DMPP)4]3+ (DMPP is 2,2’-bis-(dimethylphosphino)-1,1’-biphenyl, the simplified, theoretical model...

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

2015 ◽  
Vol 749 ◽  
pp. 134-138 ◽  
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed Ibrahim ◽  
Lee Sin Ang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies ◽  
Structure Calculations

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C3H4N2) and 1–methylimidazole (CH3C3H3N2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole–Mu cluster, and from 380.21 MHz – 465.57 MHz to 475.93 MHz for the cluster of 1–methylimidazole–Mu, respectively.

scholarly journals Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

2007 ◽  
Vol 5 (1) ◽  
pp. 201-220 ◽  
Author(s):  
Khaled Bahgat ◽  
Abdel Ragheb
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Basis Set ◽  
Normal Coordinate ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Vibrational Bands ◽  
Good Agreement

AbstractThe geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr

2010 ◽  
Vol 25 (12) ◽  
pp. 2317-2324 ◽  
Author(s):  
Hui-Yuan Wang ◽  
Wen-Ping Si ◽  
Shi-Long Li ◽  
Nan Zhang ◽  
Qi-Chuan Jiang
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Elastic Moduli ◽  
Site Occupancy ◽  
Formation Enthalpy ◽  
Functional Theory ◽  
The Density Functional Theory

The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory. Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations. Furthermore, using the Voigt–Reuss–Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young’s modulus E. Among these four substitutions, the V, Nb, and Cr substitutions can improve the ductility of Ti5Si3 effectively, while Zr substitution has little effect on the elastic properties of Ti5Si3. The elastic property variations of Ti5Si3 due to different substitutions are found to be correlated with the Me4d–Me4d antibonding and the strengthened Me4d–Si bonding in the solids.

Computational insights into the photophysical and electroluminescence properties of homoleptic fac-Ir(C^N)3 complexes employing different phenyl-derivative-featuring phenylimidazole-based ligands for promising phosphors in OLEDs

2016 ◽  
Vol 45 (7) ◽  
pp. 3034-3047 ◽  
Author(s):  
Jieqiong Li ◽  
Li Wang ◽  
Kenan Sun ◽  
Jinglai Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Phenyl Derivative ◽  
The Density Functional Theory

The electronic structures and photophysical properties of three homoleptic iridium(iii) complexes IrL3 with C^N ligands are investigated by means of the density functional theory method.

Structural and Electronic Properties of Small Silsesquioxanes: A DFT Study

2012 ◽  
Vol 548 ◽  
pp. 281-285 ◽  
Author(s):  
Cheng Gen Zhang ◽  
Ze Min Chen ◽  
Shu Yuan Yu ◽  
Hong Chao Wei
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Bond Angle ◽  
Functional Theory ◽  
Effect Analysis ◽  
Methyl Group ◽  
Structural And Electronic Properties ◽  
Homo Lumo

Density functional theory (DFT) calculations are performed to investigate the structures of small silsesquioxanes (Si2nO3nX2n) (n=1-5 and X=H, F, Me). The large HOMO–LUMO gaps, which range from 5.41 to 9.17 eV, imply optimal electronic structures for these molecules. Furthermore, the substituent effect analysis indicate that the electron donating methyl group substituents lengthen the Si-O bond and largen the SiOSi bond angle, the electron withdrawing F atom substituents shorten the Si-O bond and lessen the SiOSi bond angle.

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