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.

Insights into the effect of Pt doping of Cu(110)/H2O for methanol decomposition: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (110) ◽  
pp. 109124-109131
Author(s):  
Yong-Chao Zhang ◽  
Zhi-Jun Zuo ◽  
Rui-Peng Ren ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Methanol Decomposition ◽  
Decomposition Mechanism ◽  
Slab Model ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory calculations with the periodic slab model were performed to investigate the methanol decomposition mechanism with different ratios of Pt doped into Cu(110)/H2O surfaces.

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.

scholarly journals Morphology of the GdVO4 crystal: first-principles studies

2020 ◽  
Vol 76 (5) ◽  
pp. 749-756
Author(s):  
Emiliana-Laura Andreici Eftimie ◽  
Nicolae M. Avram ◽  
Christian Jelsch ◽  
Mirela Nicolov
Keyword(s):  
Density Functional Theory ◽  
Growth Rate ◽  
Surface Energy ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Slab Model ◽  
Wulff Construction ◽  
Functional Theory ◽  
Relative Growth

The present paper reports a theoretical investigation based on first-principles density functional theory calculations to predict the external morphology of the tetragonal GdVO4 crystal from its internal structure. The Bravais–Friedel–Donnay–Harker (BFDH) method, attachment energy (AE) method and surface energy (SE) method were used in this study. Slice energies (cohesive, attachment and specific surface) of the three main crystal faces having (110), (101) and (200) orientation and their d hkl thicknesses were computed using CRYSTAL17 code, in the frame of a 2D periodic slab model. The relative growth rate (R hkl ) and the morphological importance (MI hkl ) for each unrelaxed and relaxed (hkl) face of interest were determined. Consequently, the crystal shapes predicted based upon BFDH, AE and SE methods were represented by the Wulff construction. The results of the morphology crystal predictions, based on the above methods, were compared both against each other and against the experimentally observed morphologies. A quite satisfactory agreement between the predicted and observed crystal morphologies is noticed.

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.

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