Combination of Density Functional Theory and Microkinetic Study to the Mn-Doped CeO2 Catalysts for CO Oxidation: A Case Study to Understand the Doping Metal Content

2018 ◽  
Vol 122 (44) ◽  
pp. 25290-25300 ◽  
Author(s):  
Weiyu Song ◽  
Lulu Chen ◽  
Jianlin Deng ◽  
Meizan Jing ◽  
Huiling Zheng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Content ◽  
Density Functional ◽  
Functional Theory ◽  
Doped Ceo2 ◽  
Mn Doped

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

Nanoscale ◽  
2018 ◽  
Vol 10 (33) ◽  
pp. 15696-15705 ◽  
Author(s):  
Fengyu Li ◽  
Zhongfang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Low Cost ◽  
Functional Theory ◽  
Dft Computations

By means of density functional theory (DFT) computations, we systemically investigated CO/O2 adsorption and CO oxidation pathways on a bi-atom catalyst, namely, a copper dimer anchored on a C2N monolayer (Cu2@C2N), and we compared it with its monometallic counterpart Cu1@C2N.

CO oxidation by MoS2-supported Au19 nanoparticles: effects of vacancy formation and tensile strain

2016 ◽  
Vol 18 (19) ◽  
pp. 13232-13238 ◽  
Author(s):  
Soonho Kwon ◽  
Kihyun Shin ◽  
Kihoon Bang ◽  
Hyun You Kim ◽  
Hyuck Mo Lee
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Tensile Strain ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The mechanism of the catalytic oxidation of CO activated by MoS2-supported Au19 nanoparticles (NPs) was studied using density functional theory calculations.

scholarly journals Integrating Density Functional Theory Modeling with Experimental Data to Understand and Predict Sorption Reactions: Exchange of Salicylate for Phosphate on Goethite

Soil Systems ◽  
2020 ◽  
Vol 4 (2) ◽  
pp. 27 ◽  
Author(s):  
James D. Kubicki ◽  
Tsutomu Ohno
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mineral Water ◽  
Surface Complexes ◽  
Functional Theory ◽  
Complex Models ◽  
Mechanical Approach ◽  
Plant Exudates ◽  
Quantum Mechanical Approach

Density functional theory (DFT) calculations are a quantum mechanical approach that can be used to model chemical reactions on an atomistic scale. DFT provides predictions on structures, thermodynamics, spectroscopic parameters and kinetics that can be compared against experimentally determined data. This paper is a primer on the basics of utilizing DFT for applications in mineral-water interfaces. In our case-study, we use DFT to model the surface complexes of phosphate and salicylate adsorbed onto the (101) and (210) surfaces of α-FeOOH (goethite), as an example of combining DFT and experiment. These three components are important in the phosphorus-organic matter interactions in soils, and by comparing the energies of the two surface complexes, the exchange energy of salicylate for phosphate onto goethite can be estimated. The structures of the surface complexes are predicted and the resulting vibrational frequencies calculated based on these structures are compared to previous observations. Upon verification of reasonable surface complex models, the potential energy of exchanging salicylate for phosphate is calculated and shown to be significantly exothermic. This model result is consistent with observations of plant exudates, such as salicylate freeing adsorbed phosphate in soils under P-limited conditions.

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