DFT calculations of carbon monoxide adsorbed on anatase TiO2(101) and (001) surfaces: correlation between the binding energy and the CO stretching frequency

2013 ◽  
Vol 39 (3) ◽  
pp. 245-249 ◽  
Author(s):  
Jessica Scaranto ◽  
Santi Giorgianni
Keyword(s):  
Carbon Monoxide ◽  
Binding Energy ◽  
Dft Calculations ◽  
Anatase Tio2

N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations

2016 ◽  
Vol 114 (11) ◽  
pp. 1756-1762 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Sahand Sadeghi Shabestari ◽  
Seyed Ahmad Jafari ◽  
Mohammad Reza Zardoost ◽  
Ali Mirabi
Keyword(s):  
Carbon Monoxide ◽  
Dft Calculations ◽  
Doped Graphene

The reactivity of stoichiometric tungsten oxide clusters towards carbon monoxide: the effects of cluster sizes and charge states

2015 ◽  
Vol 17 (17) ◽  
pp. 11499-11508 ◽  
Author(s):  
Shu-Juan Lin ◽  
Jing Cheng ◽  
Chang-Fu Zhang ◽  
Bin Wang ◽  
Yong-Fan Zhang ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Tungsten Oxide ◽  
Charge States

DFT calculations were carried out to study the reaction mechanism for tungsten oxide clusters with CO.

Exploring the core level shift origin of sulfur and thiolates on Pd(111) surfaces

2015 ◽  
Vol 17 (37) ◽  
pp. 24349-24355 ◽  
Author(s):  
Roberto Carlos Salvarezza ◽  
Pilar Carro
Keyword(s):  
Binding Energy ◽  
Dft Calculations ◽  
Core Level ◽  
Level Shift ◽  
The Core ◽  
Core Level Shift

DFT calculations show that the core level shift (CLS) of the S 2p binding energy of thiol and sulfur atoms on different thiol–Pd(111) surfaces strongly depends on the adsorbed or subsurface state of sulfur atoms.

Experimental and Theoretical Studies on the Reduction of CO2 to CO with Chloro(methyl)disilane Components from the Direct Process

Synlett ◽  
2017 ◽  
Vol 28 (18) ◽  
pp. 2439-2444 ◽  
Author(s):  
Frank Jensen ◽  
Troels Skrydstrup ◽  
Mathias Flinker ◽  
Sara Lopez ◽  
Dennis Nielsen ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
Dft Calculations ◽  
Theoretical Studies ◽  
Direct Process ◽  
Industrial Synthesis ◽  
Reduce Carbon Dioxide ◽  
Reduction Of Co2 ◽  
Fluoride Salts ◽  
Experimental And Theoretical Studies

Three disilanes, (CH3)3SiSi(CH3)3, Cl(CH3)2SiSi(CH3)2Cl, and Cl2(CH3)SiSi(CH3)Cl2, all representing components of the Direct Process residue for the industrial synthesis of chloromethylsilanes, were evaluated for their abilities to reduce carbon dioxide to carbon monoxide upon treatment with fluoride salts. In particular, Cl(CH3)2SiSi(CH3)2Cl proved to be highly efficient upon the use of stoichiometric amounts of potassium bifluoride. DFT calculations performed on the reduction steps with (CH3)3SiSi(CH3)3 and fluorinated analogues of this disilane suggest that the previously proposed pathway involving an intermediate silacarboxylic acid is plausible.

Properties Predicting of Transition Metal-Doped Anatase TiO2

2009 ◽  
Vol 620-622 ◽  
pp. 703-706 ◽  
Author(s):  
Xiao Guang Qu ◽  
Wen Xiu Liu ◽  
Jing Ma ◽  
Dan Ni Yu ◽  
Wen Bin Cao ◽  
...  
Keyword(s):  
Binding Energy ◽  
Transition Metals ◽  
Band Structure ◽  
Density Of States ◽  
Periodic System ◽  
First Principles ◽  
Anatase Tio2 ◽  
Calculated Binding Energy ◽  
Anatase Structure ◽  
Metal Doped

The binding energy of anatase TiO2, in which the Ti was substituted by other transition metals in the 4th, 5th and 6th periods of the periodic system of the elements, has been calculated by using first principles method. The doping limits of V, Cr, Zr, Nb, Mo and W are 61.5%, 39.7%, 88.2%, 100.0%, 65.0%, and 63.2%, respectively predicted by the calculated binding energy, while the doping limits of other transition metals are much lower. So, these transition metals can easily be doped into the anatase structure theoretically while it is difficult for the others. And the band structure and density of states (DOS) of V, Cr, Zr, Nb, Mo and W doped anatase TiO2 have also been calculated and analyzed.

Selective Hydrogenation of Acetylene to Ethylene on Anatase TiO2 through First-Principle Studies

2021 ◽  
Author(s):  
Qiang Wan ◽  
Yang Chen ◽  
shulan zhou ◽  
Jian Lin ◽  
Sen Lin
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Anatase Tio2 ◽  
First Principle ◽  
Functional Theory ◽  
Selective Hydrogenation Of Acetylene ◽  
Hydrogenation Reactions ◽  
Heterogeneous Hydrogenation

The titanium dioxide (TiO2) alone was rarely reported to have exciting performance in heterogeneous hydrogenation reactions. In this work, we demonstrate via density functional theory (DFT) calculations that the anatase...

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