DFT Studies of Selective Oxidation of Propene on MoO3(010) Surface

2021 ◽  
Author(s):  
Yanhua Lei ◽  
Min Yan
Keyword(s):  
Density Functional Theory ◽  
Acrylic Acid ◽  
Selective Oxidation ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory

Selective oxidation of propene to acrolein and acrylic acid has been applied in industry for many years. In this work, density functional theory plus U (DFT+U) method was performed to...

Experimental and density functional theory (DFT) studies on the interactions of Ru(ii) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U)

Metallomics ◽  
2014 ◽  
Vol 6 (11) ◽  
pp. 2148-2156 ◽  
Author(s):  
Hong Zhang ◽  
Xuewen Liu ◽  
Xiaojun He ◽  
Ying Liu ◽  
Lifeng Tan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Polypyridyl Complexes

In this paper, the binding of two Ru(ii) complexes with poly(U)˙poly(A)*poly(U) was studied. Furthermore, the effect of factors on the binding difference is discussed.

Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study

2021 ◽  
Author(s):  
Shyama Charan Mandal ◽  
Biswarup Pathak
Keyword(s):  
Density Functional Theory ◽  
Co2 Capture ◽  
Density Functional ◽  
Computational Study ◽  
Co2 Hydrogenation ◽  
Dft Studies ◽  
Functional Theory ◽  
Preferential Pathways

CO2 hydrogenation to CH3OH is a crucial conversion for several purposes. Density functional theory (DFT) studies have been performed to explore the mechanistic pathways of newly reported CO2 capture and...

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

Mechanistic insights into n-BuLi mediated phospha-Brook rearrangement

2019 ◽  
Vol 43 (25) ◽  
pp. 9886-9890
Author(s):  
Santosh Ranga ◽  
Manab Chakravarty ◽  
Tanmay Chatterjee ◽  
Subhas Ghosal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Studies ◽  
Functional Theory ◽  
Brook Rearrangement ◽  
Plausible Mechanism

A plausible mechanism for n-BuLi mediated phospha-Brook rearrangement is proposed and substantiated with the help of 31P-NMR and Density Functional Theory (DFT) studies.

DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations

2009 ◽  
Vol 87 (10) ◽  
pp. 1492-1498 ◽  
Author(s):  
Melissa Gajewski ◽  
Mariusz Klobukowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alkaline Earth ◽  
Dft Studies ◽  
Functional Theory ◽  
Alkaline Earth Cations ◽  
Ethylenediamine Tetraacetate

Density functional theory (DFT) calculations for M–(C10H12N2O84–) and M–(H2O)6, where M = Na+, K+, Rb+, Mg2+, Ca2+, and Sr2+, and (C10H12N2O84–) = EDTA4–, were carried out at both all-electron and pseudopotential levels. Results from these four methods were compared, and it was found that the ions bind to EDTA4– with selectivity of Mg2+ > Ca2+ > Sr2+ > Na+ > K+ > Rb+.

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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