A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS
出版年份 2015 全文链接
标题
A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 43, Pages 28602-28615
出版商
Royal Society of Chemistry (RSC)
发表日期
2015-09-28
DOI
10.1039/c5cp03647j
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- (2015) Anton Kokalj FARADAY DISCUSSIONS
- Multiphysics modelling, quantum chemistry and risk analysis for corrosion inhibitor design and lifetime prediction
- (2015) C. D. Taylor et al. FARADAY DISCUSSIONS
- Density Functional Theory Study of Adsorption of Benzotriazole on Cu2O Surfaces
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- (2015) Anu Baby et al. Journal of Physical Chemistry C
- Elucidating the mechanism and active site of the cyclohexanol dehydrogenation on copper-based catalysts: A density functional theory study
- (2015) Ziyun Wang et al. SURFACE SCIENCE
- Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces
- (2015) Anton Kokalj FARADAY DISCUSSIONS
- Multiphysics modelling, quantum chemistry and risk analysis for corrosion inhibitor design and lifetime prediction
- (2015) C. D. Taylor et al. FARADAY DISCUSSIONS
- Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(110):CuO and Cu2O(111):CuO surfaces
- (2014) I.C. Man et al. CHEMICAL PHYSICS LETTERS
- Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film
- (2014) Dominique Costa et al. Advanced Materials Interfaces
- Density functional theory study on the mechanism of CO sensing on Cu2O (111) surface: Influence of the pre-adsorbed oxygen atom
- (2013) Yaoyao Shen et al. APPLIED SURFACE SCIENCE
- Adsorption of CO2 on Cu2O (111) oxygen-vacancy surface: First-principles study
- (2013) Huanwen Wu et al. CHEMICAL PHYSICS LETTERS
- The relation between adsorption bonding and corrosion inhibition of azole molecules on copper
- (2013) Nataša Kovačević et al. CORROSION SCIENCE
- CO2 Adsorption on Cu2O(111): A DFT+U and DFT-D Study
- (2013) Leah Isseroff Bendavid et al. Journal of Physical Chemistry C
- The Effect of Surface Geometry of Copper on Dehydrogenation of Benzotriazole. Part II
- (2013) Anton Kokalj et al. Journal of Physical Chemistry C
- The Effect of Surface Geometry of Copper on Adsorption of Benzotriazole and Cl. Part I
- (2013) Sebastijan Peljhan et al. Journal of Physical Chemistry C
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional theory calculations of surface properties and H2 adsorption on the Cu2O (111) surface
- (2011) Min Li et al. APPLIED SURFACE SCIENCE
- DFT Study of Interaction of Azoles with Cu(111) and Al(111) Surfaces: Role of Azole Nitrogen Atoms and Dipole–Dipole Interactions
- (2011) Nataša Kovačević et al. Journal of Physical Chemistry C
- DFT study of gas-phase adsorption of benzotriazole on Cu(111), Cu(100), Cu(110), and low coordinated defects thereon
- (2011) Sebastijan Peljhan et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electrostatic model for treating long-range lateral interactions between polar molecules adsorbed on metal surfaces
- (2011) Anton Kokalj PHYSICAL REVIEW B
- Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study
- (2010) Mohammednoor Altarawneh et al. APPLIED SURFACE SCIENCE
- Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects
- (2010) Katrin Tonigold et al. JOURNAL OF CHEMICAL PHYSICS
- What Determines the Inhibition Effectiveness of ATA, BTAH, and BTAOH Corrosion Inhibitors on Copper?
- (2010) Anton Kokalj et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Determination of the Cu[sub 2]O Thickness on BTAH-Inhibited Copper by Reconstruction of Auger Electron Spectra
- (2010) Matjaž Finšgar et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase
- (2010) Anton Kokalj et al. LANGMUIR
- Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches
- (2010) G. Mercurio et al. PHYSICAL REVIEW LETTERS
- Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation
- (2010) Chong Li et al. PHYSICS LETTERS A
- Films formed on copper surface in chloride media in the presence of azoles
- (2009) Milan M. Antonijević et al. CORROSION SCIENCE
- Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
- (2009) Erik R. McNellis et al. PHYSICAL REVIEW B
- Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
- (2008) Vincenzo Barone et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Physicochemical aspects of metal protection by azoles as corrosion inhibitors
- (2008) Yu I Kuznetsov et al. RUSSIAN CHEMICAL REVIEWS
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