Catalytic performance of Pdn (n = 1, 2, 3, 4 and 6) clusters supported on TiO2-V for the formation of dimethyl oxalate via the CO catalytic coupling reaction: a theoretical study

2020 ◽  
Vol 22 (8) ◽  
pp. 4549-4560 ◽  
Author(s):  
Lixia Ling ◽  
Yueting Cao ◽  
Min Han ◽  
Ping Liu ◽  
Riguang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Dimethyl Oxalate

The formation of dimethyl oxalate (DMO) via CO catalytic coupling on a series of catalysts including Pdn (n = 1, 2, 3, 4 and 6) clusters loaded on TiO2-V has been explored by density functional theory (DFT) calculation.

scholarly journals Electronic Properties of Ethylene Glycol and Styrene Glycol: DFT Calculation

2021 ◽  
Vol 9 (8) ◽  
pp. 3040-3045
Author(s):  
Mahnaz Fatima
Keyword(s):  
Density Functional Theory ◽  
Ethylene Glycol ◽  
Charge Density ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Density Of State ◽  
Functional Theory ◽  
Computational Program ◽  
State Charge

Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene glycol Which is based on density functional theory, implement in computational program SIESTA with use of general gradient approximation (GGA) of Perdew, Burke and Emzerhof (PBE) scheme for an account of exchange co-relation effect to obtain density of state , projected density of state and charge density. Keywords: Density functional theory, SIESTA, Density of state .Projected density of state ,charge density .

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

scholarly journals Theoretical Study of As2O3 Adsorption Mechanisms on CaO surface

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 677 ◽  
Author(s):  
Yaming Fan ◽  
Qiyu Weng ◽  
Yuqun Zhuo ◽  
Songtao Dong ◽  
Pengbo Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Fossil Fuel ◽  
Theoretical Study ◽  
Fossil Fuel Combustion ◽  
Functional Theory ◽  
Adsorption Mechanisms ◽  
Hazardous Trace Elements ◽  
Related Reaction

Emission of hazardous trace elements, especially arsenic from fossil fuel combustion, have become a major concern. Under an oxidizing atmosphere, most of the arsenic converts to gaseous As2O3. CaO has been proven effective in capturing As2O3. In this study, the mechanisms of As2O3 adsorption on CaO surface under O2 atmosphere were investigated by density functional theory (DFT) calculation. Stable physisorption and chemisorption structures and related reaction paths are determined; arsenite (AsO33−) is proven to be the form of adsorption products. Under the O2 atmosphere, the adsorption product is arsenate (AsO43−), while tricalcium orthoarsenate (Ca3As2O8) and dicalcium pyroarsenate (Ca2As2O7) are formed according to different adsorption structures.

scholarly journals Thermodynamic Analysis and Experimental Study of Selective Dehydrogenation of 1,2-cyclohexanediol over Cu2+1O/MgO Catalysts

2019 ◽  
Vol 11 (3) ◽  
pp. 902
Author(s):  
Haiou Wang ◽  
Qiusheng Yang ◽  
Yucong Song ◽  
Yanji Wang
Keyword(s):  
Density Functional Theory ◽  
Experimental Study ◽  
Thermodynamic Analysis ◽  
Density Functional ◽  
Dft Calculation ◽  
Catalytic Performance ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Effective Utilization ◽  
Vicinal Diols

The dehydrogenation of 1,2-cyclohexanediol (CHD) helps in the effective utilization of not only fossil derivatives but also vicinal diols and polyols from sustainable biomass-derived resources. A thermodynamic analysis of CHD dehydrogenation was computed with density functional theory (DFT) calculation using Gaussian 09. The result indicates that CHD can be converted to 2-hydroxy cyclohexanone (HCO), 2-hydroxy-2-cyclohexen-1-one (HCEO) and pyrocatechol depending on the degree of dehydrogenation. HCO and HCEO are the stable products of the primary and secondary dehydrogenation. Experimentally, Cu/MgO catalysts were prepared using glucose as a reductant, and were characterized by SEM, TEM, XRD, XPS, TPR, BET and ICP. Furthermore, their catalytic performance regarding the oxygen-free dehydrogenation of CHD was investigated. The results indicate that the primary active crystalline phase of Cu/MgO was Cu2+1O, and that the dehydrogenation products were mainly HCO and HCEO, in accordance with thermodynamic predictions. Upon optimizing the reaction conditions, the total selectivity of HCO and HCEO exceeded 90% and the conversion of CHD was approximately 95%.

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory

2021 ◽  
Vol 23 (37) ◽  
pp. 21078-21086
Author(s):  
Tomomi Shimazaki ◽  
Masanori Tachikawa
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Dye Molecules ◽  
Excitation Energies ◽  
Functional Theory ◽  
Dependent Density

In this work, the excitation energies of asymmetric thiazolothizaole (TTz) dye molecules have been theoretically studied using dielectric-dependent density functional theory (DFT).

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.

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