Influence of Interface Structure on the Properties of ZnO/Graphene Composites: A Theoretical Study by Density Functional Theory Calculations

2013 ◽  
Vol 117 (20) ◽  
pp. 10536-10544 ◽  
Author(s):  
Wei Geng ◽  
Xuefei Zhao ◽  
Huanxiang Liu ◽  
Xiaojun Yao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Interface Structure ◽  
Functional Theory

scholarly journals Theoretical study on crystal polymorphism and electronic structure of lead(ii) phthalocyanine using model dimers

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8646-8653 ◽  
Author(s):  
Nobutsugu Hamamoto ◽  
Hiromitsu Sonoda ◽  
Michinori Sumimoto ◽  
Kenji Hori ◽  
Hitoshi Fujimoto
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Crystal Polymorphism ◽  
Small Models

The polymorphism in lead(ii) phthalocyanine solids was discussed with the results of density functional theory calculations using small models.

Activation of small molecules by cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes): a theoretical study

2020 ◽  
Vol 49 (39) ◽  
pp. 13760-13772
Author(s):  
Bijoy Ghosh ◽  
Priyam Bharadwaz ◽  
Nibedita Sarkar ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Density functional theory calculations predict that skeletally substituted cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes) could be considered potential candidates for the activation of small molecules.

Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B22, M = Sc and Ti: a theoretical study

2020 ◽  
Vol 22 (15) ◽  
pp. 8077-8087 ◽  
Author(s):  
Christian A. Celaya ◽  
Fernando Buendía ◽  
Alan Miralrio ◽  
Lauro Oliver Paz-Borbón ◽  
Marcela Beltran ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Search Algorithm ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Genetic Search ◽  
Boron Clusters ◽  
Metal Doped ◽  
Genetic Search Algorithm

A genetic search algorithm in conjunction with density functional theory calculations was used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate the capacity of its isomers to form endohedrally doped cages.

Theoretical study on the influence of a secondary metal on the Cu(110) surface in the presence of H2O for methanol decomposition

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15127-15136 ◽  
Author(s):  
Yong-Chao Zhang ◽  
Rui-Peng Ren ◽  
Shi-Zhong Liu ◽  
Zhi-Jun Zuo ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Slab Model ◽  
Continuum Solvation ◽  
Functional Theory ◽  
The Continuum

Density functional theory calculations with the continuum solvation slab model are performed to investigate the effect of metal dopants on the Cu(110) surface in the presence of H2O for the methanol decomposition.

scholarly journals Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

2021 ◽  
Author(s):  
Lars Gell ◽  
Aku Lempelto ◽  
toni Kiljunen ◽  
Karoliina Honkala
Keyword(s):  
Density Functional Theory ◽  
Chemical Composition ◽  
Atomic Structure ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Density Functional Theory Calculations ◽  
Interface Structure ◽  
Functional Theory ◽  
Binding Strength ◽  
Interface Structures

We have screened different Cu-ZrO<sub>2</sub> interface structures and analysed the influence of the interface structure on CO<sub>2</sub> binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favours one position on both tetragonal and monoclinic ZrO<sub>2</sub> surfaces, where the bottom Cu atoms are placed close the lattice oxygens. CO<sub>2</sub> prefers a bent bidentate configuration at the interface and the molecule is clearly activated being negatively charged. Altogether, our results highlight that CO<sub>2</sub> adsorption and activation depend sensitively on the chemical composition and atomic structure of the interface used in the calculations. <div><br></div>

scholarly journals Influence of a Cu-Zirconia Interface Structure on CO2 Adsorption and Activation

2021 ◽  
Author(s):  
Lars Gell ◽  
Aku Lempelto ◽  
toni Kiljunen ◽  
Karoliina Honkala
Keyword(s):  
Density Functional Theory ◽  
Chemical Composition ◽  
Atomic Structure ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Density Functional Theory Calculations ◽  
Interface Structure ◽  
Functional Theory ◽  
Binding Strength ◽  
Interface Structures

We have screened different Cu-ZrO<sub>2</sub> interface structures and analysed the influence of the interface structure on CO<sub>2</sub> binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favours one position on both tetragonal and monoclinic ZrO<sub>2</sub> surfaces, where the bottom Cu atoms are placed close the lattice oxygens. CO<sub>2</sub> prefers a bent bidentate configuration at the interface and the molecule is clearly activated being negatively charged. Altogether, our results highlight that CO<sub>2</sub> adsorption and activation depend sensitively on the chemical composition and atomic structure of the interface used in the calculations. <div><br></div>

Fused Heterocyclic Aromatics as Potential Organic Semiconductors: a Theoretical Study

2008 ◽  
Vol 1091 ◽  
Author(s):  
Faleh Al Tal ◽  
Phuong-T T. Pham ◽  
Mariam Ali Al-Maadeed ◽  
Mamoun M. Bader
Keyword(s):  
Density Functional Theory ◽  
Organic Semiconductors ◽  
Heterocyclic Compounds ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structural Modifications ◽  
Heterocyclic Aromatics ◽  
The Impact

AbstractWe report herein the results of density functional theory calculations of the geometric and electronic structure for a series of fused heterocyclic compounds. These molecules were compared with the corresponding carbocyclic oligoacenes, which are currently being experimentally investigated for use as organic semiconductors. The impact of various structural modifications on this class of compounds on the calculated structures is examined. The results of our calculations reveal that such materials hold exceptional promise as organic semiconductors.

scholarly journals Theoretical study of the oxidation of formic acid on a PtPd(111) surface

2019 ◽  
Vol 44 (1) ◽  
pp. 67-73 ◽  
Author(s):  
Ying-Ying Wang
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Main Product ◽  
Theoretical Study ◽  
Reaction Pathway ◽  
Density Functional Theory Calculations ◽  
Acid Decomposition ◽  
Functional Theory ◽  
Formic Acid Decomposition

By performing density functional theory calculations, the adsorption configurations of formic acid and possible reaction pathway for HCOOH oxidation on PtPd(111) surface are located. Results show that CO2 is preferentially formed as the main product of the catalytic oxidation of formic acid. The formation of CO on the pure Pd surface could not possibly occur during formic acid decomposition on the PtPd(111) surface owing to the high reaction barrier. Therefore, no poisoning of catalyst would occur on the PtPd(111) surface. Our results indicate that the significantly increased catalytic activity of bimetallic PtPd catalyst towards HCOOH oxidation should be attributed to the reduction in poisoning by CO.

Sign in / Sign up

Export Citation Format

Share Document