Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods
出版年份 2020 全文链接
标题
Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods
作者
关键词
-
出版物
PHYSICAL REVIEW LETTERS
Volume 125, Issue 25, Pages -
出版商
American Physical Society (APS)
发表日期
2020-12-18
DOI
10.1103/physrevlett.125.256101
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Surface Refaceting Mechanism on Cubic Ceria
- (2020) Chengwu Yang et al. Journal of Physical Chemistry Letters
- Negative Charging of Au Nanoparticles during Methanol Synthesis from CO₂/H₂ on a Au/ZnO Catalyst: Insights from Operando Infrared and Near-ambient Pressure XPS and XAS
- (2019) R. Juergen Behm et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Polar surface structure of oxide nanocrystals revealed with solid-state NMR spectroscopy
- (2019) Junchao Chen et al. Nature Communications
- Structure and Chemical Properties of Oxide Nanoparticles Determined by Surface-Ligand IR Spectroscopy
- (2019) Christof Wöll ACS Catalysis
- Thermally induced reconstruction of ceria nanocubes into zigzag {111}-nanofacetted structures and its influence on catalytic activity in CO oxidation
- (2018) O.S. Bezkrovnyi et al. CATALYSIS COMMUNICATIONS
- Getting Insights into the Influence of Crystal Plane Effect of Shaped Ceria on Its Catalytic Performances
- (2018) Yuan Cao et al. Journal of Physical Chemistry C
- Shape-Controlled CeO2 Nanoparticles: Stability and Activity in the Catalyzed HCl Oxidation Reaction
- (2017) Chenwei Li et al. ACS Catalysis
- Ceria Catalysts at Nanoscale: How Do Crystal Shapes Shape Catalysis?
- (2017) Alessandro Trovarelli et al. ACS Catalysis
- Surface Faceting and Reconstruction of Ceria Nanoparticles
- (2016) Chengwu Yang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- On the Simple Complexity of Carbon Monoxide on Oxide Surfaces: Facet-Specific Donation and Backdonation Effects Revealed on TiO2Anatase Nanoparticles
- (2016) Chiara Deiana et al. CHEMPHYSCHEM
- Effect of Ceria Crystal Plane on the Physicochemical and Catalytic Properties of Pd/Ceria for CO and Propane Oxidation
- (2016) Zong Hu et al. ACS Catalysis
- Surface-Dependence of Defect Chemistry of Nanostructured Ceria
- (2015) S. Agarwal et al. Journal of Physical Chemistry C
- Untangling the biological effects of cerium oxide nanoparticles: the role of surface valence states
- (2015) Gerardo Pulido-Reyes et al. Scientific Reports
- Opposite Face Sensitivity of CeO2in Hydrogenation and Oxidation Catalysis
- (2014) Gianvito Vilé et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- The role of ceria-based nanostructured materials in energy applications
- (2014) M. Melchionna et al. Materials Today
- Chemical activity of oxygen vacancies on ceria: a combined experimental and theoretical study on CeO2(111)
- (2014) Chengwu Yang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Morphology-dependent surface chemistry and catalysis of CeO2nanocrystals
- (2014) Weixin Huang et al. Catalysis Science & Technology
- Cerium oxide nanoparticle: a remarkably versatile rare earth nanomaterial for biological applications
- (2014) Can Xu et al. NPG Asia Materials
- Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
- (2013) Joachim Paier et al. CHEMICAL REVIEWS
- Three-Dimensional Tomographic Analyses of CeO2 Nanoparticles
- (2013) Ileana Florea et al. CRYSTAL GROWTH & DESIGN
- Understanding CeO2 as a Deacon catalyst by probe molecule adsorption and in situ infrared characterisations
- (2013) Ramzi Farra et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Variations in Reactivity on Different Crystallographic Orientations of Cerium Oxide
- (2013) David R. Mullins et al. TOPICS IN CATALYSIS
- Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
- (2012) Jess Wellendorff et al. PHYSICAL REVIEW B
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2and Ce2O3
- (2010) Jesús Graciani et al. Journal of Chemical Theory and Computation
- Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term
- (2010) Bartolomeo Civalleri et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)
- (2009) M. Verónica Ganduglia-Pirovano et al. PHYSICAL REVIEW LETTERS
- Application of the method of increments to the adsorption of CO on the CeO2(110) surface
- (2008) Carsten Müller et al. JOURNAL OF CHEMICAL PHYSICS
- CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations
- (2008) Min Huang et al. Journal of Physical Chemistry C
- Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
- (2008) John P. Perdew et al. PHYSICAL REVIEW LETTERS
- In situ environmental TEM studies of dynamic changes in cerium-based oxides nanoparticles during redox processes
- (2008) Peter A. Crozier et al. ULTRAMICROSCOPY
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