Adsorption and Co‐adsorption of Chlorine and Water‐Chlorine Complexes on Au(111) Surface: First‐Principle DFT Study

2021 ◽  
Author(s):  
De-Yin Wu ◽  
Yuan-Hui Xiao ◽  
Jia Liu ◽  
Jian-De Lin ◽  
Huan-Huan Yu ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Dft Study ◽  
First Principle

A first-principle DFT study of solvent effects on metiamide tautomers and imaginary interactions with H2-receptors

2017 ◽  
Vol 14 (8) ◽  
pp. 1613-1632 ◽  
Author(s):  
Avat Arman Taherpour ◽  
Mahnaz Mahmoodi Fard Chegeni ◽  
Mohammad Mehdi Khodaei ◽  
Negin Tamasoki
Keyword(s):  
Solvent Effects ◽  
Dft Study ◽  
First Principle ◽  
H2 Receptors

scholarly journals CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals

2016 ◽  
Vol 18 (21) ◽  
pp. 14390-14400 ◽  
Author(s):  
S. Alarcón Villaseca ◽  
S. V. Levchenko ◽  
M. Armbrüster
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Ab Initio ◽  
Co Adsorption ◽  
Dft Study ◽  
Full Potential ◽  
Structure Approach

CO adsorption on the polar (1̄1̄1̄) surface of the intermetallic compound GaPd is examined withinab initiomethods using an all-electron full-potential electronic structure approach.

CO adsorption on a Au/Ni(111) surface alloy—a DFT study

2007 ◽  
Vol 19 (24) ◽  
pp. 246219 ◽  
Author(s):  
Konstantinos Termentzidis ◽  
Jürgen Hafner
Keyword(s):  
Co Adsorption ◽  
Surface Alloy ◽  
Dft Study

scholarly journals First-Principle Study of Co-Adsorption Behavior of H2O and O2 on δ-Pu (100) Surface

Coatings ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1098
Author(s):  
Guoliang Wang ◽  
Zhaoyang Zhao ◽  
Pengfei Zhai ◽  
Xudan Chen ◽  
Yefei Li
Keyword(s):  
Surface Layer ◽  
Energy Analysis ◽  
Co Adsorption ◽  
Adsorption Behavior ◽  
First Principle ◽  
Surface Corrosion ◽  
Preferential Adsorption ◽  
Density Analysis ◽  
Charge Analysis ◽  
Bader Charge Analysis

The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2O in air. In this paper, the co-adsorption behavior of O2 and H2O on a δ-Pu (100) surface is studied by the first-principle method. Two different cases of preferential adsorption of H2O and O2 are considered, respectively. Bader charge analysis and adsorption energy analysis are carried out on all stable adsorption configurations, and the most stable adsorption configurations are found under the two conditions. The results of differential charge density analysis, the density of states analysis and Crystal Orbital Hamilton Populations (COHP) analysis show that the two molecules can promote each other’s adsorption behavior, which leads to the strength and stability of co-adsorption being far greater than that of single adsorption. In the co-adsorption configuration, O atoms preferentially interact with Pu atoms in the surface layer, and the essence is that the 2s and 2p orbitals of O overlap and hybridize with the 6p and 6d orbitals of Pu. H atoms mainly form O–H bonds with O atoms and hardly interact with Pu atoms on the surface layer.

CO adsorption on Fe-doped vacancy-defected CNTs – A DFT study

2019 ◽  
Vol 730 ◽  
pp. 316-320 ◽  
Author(s):  
Yang Liu ◽  
Hong Zhang ◽  
Zhiming Zhang ◽  
Xiaotong Jia ◽  
Libao An
Keyword(s):  
Co Adsorption ◽  
Dft Study

Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92843-92857 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Darvish Ganji ◽  
M. Jahanshahi
Keyword(s):  
Amino Acids ◽  
Graphene Oxide ◽  
Amino Acid ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations based on DFT were performed to investigate the adsorption properties of amino acids onto graphene surfaces.

First-principle study of CO adsorption and oxidation on Sm-doped CeO2(111) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (24) ◽  
pp. 20349-20356 ◽  
Author(s):  
Tao Xie ◽  
Xu-Dong Wang ◽  
Man Yao ◽  
Xiong-Shan Liu ◽  
Yong-Gang Chen
Keyword(s):  
Co Oxidation ◽  
Surface Properties ◽  
Co Adsorption ◽  
Catalytic Performance ◽  
First Principle ◽  
Doped Ceo2

The surface properties and CO oxidation on Sm doped CeO2(111) have been studied systematically by using the DFT+U method to reveal the influence of Sm on the catalytic performance of CeO2(111).

Species formed during NO adsorption and NO + O 2 co-adsorption on ceria: A combined FTIR and DFT study

2018 ◽  
Vol 451 ◽  
pp. 114-124 ◽  
Author(s):  
Mihail Y. Mihaylov ◽  
Elena Z. Ivanova ◽  
Hristiyan A. Aleksandrov ◽  
Petko St. Petkov ◽  
Georgi N. Vayssilov ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Dft Study ◽  
No Adsorption
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