Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

ACS Catalysis ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 8481-8502 ◽  
Author(s):  
Carlo Alberto Gaggioli ◽  
Samuel J. Stoneburner ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Heterogeneous Catalysis ◽  
Density Functional ◽  
Functional Theory

Density functional theory studies of alloys in heterogeneous catalysis

2009 ◽  
pp. 150-181 ◽  
Author(s):  
John R. Kitchin ◽  
Spencer D. Miller ◽  
David S. Sholl
Keyword(s):  
Density Functional Theory ◽  
Heterogeneous Catalysis ◽  
Density Functional ◽  
Functional Theory

Density Functional Theory in Surface Science and Heterogeneous Catalysis

MRS Bulletin ◽  
2006 ◽  
Vol 31 (9) ◽  
pp. 669-674 ◽  
Author(s):  
J.K. Nørskov ◽  
M. Scheffler ◽  
H. Toulhoat
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heterogeneous Catalysis ◽  
Surface Science ◽  
Density Functional ◽  
Catalytic Reactions ◽  
Solid Surfaces ◽  
Atomic Scale ◽  
Functional Theory ◽  
Insight Into

AbstractSolid surfaces are used extensively as catalysts throughout the chemical industry, in the energy sector, and in environmental protection. Recently, density functional theory has started providing new insight into the atomic-scale mechanisms of heterogeneous catalysis, helping to interpret the large amount of experimental data gathered during the last decades. This article shows how density functional theory can be used to describe the state of the surface during reactions and the rate of catalytic reactions. It will also show how we are beginning to understand the variation in catalytic activity from one transition metal to the next. Finally, the prospects of using calculations to guide the development of new catalysts in industry will be discussed.

Hirshfeld and DFT analysis of the N-heterocyclic carbene proligand methylenebis(N-butylimidazolium) as the acetonitrile-solvated diiodide salt

2016 ◽  
Vol 72 (6) ◽  
pp. 456-459 ◽  
Author(s):  
Andrea Cebollada ◽  
Alba Vellé ◽  
Pablo J. Sanz Miguel
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Heterogeneous Catalysis ◽  
Density Functional ◽  
Hirshfeld Surface ◽  
Molecular Structures ◽  
Functional Theory ◽  
Imidazolium Cations ◽  
Connection Pattern ◽  
Catalytic Mechanisms

N-Heterocyclic carbene (NHC) based systems are usually exploited in the exploration of catalytic mechanisms and processes in organocatalysis, and homo- and heterogeneous catalysis. However, their molecular structures have not received adequate attention. The NHC proligand methylenebis(N-butylimidazolium) has been synthesized as the acetonitrile solvate of the diiodide salt, C15H26N42+·2I−·CH3CN [1,1′-methylenebis(3-butylimidazolium) diiodide acetonitrile monosolvate], and fully characterized. An interesting cation–anion connection pattern has been identified in the crystal lattice, in which three iodide anions interact simultaneously with thecisoid-oriented cation. A Hirshfeld surface analysis reveals the predominance of hydrogen bonding over anion–π interactions. This particular arrangement is observed in different methylene-bridged bis(imidazolium) cations bearing chloride or bromide counter-anions. Density functional theory (DFT) calculations with acetonitrile as solvent reproduce the geometry of the title cation.

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