Si, P, S and Se surface additives as catalytic activity boosters for dehydrogenation of methylcyclohexane to toluene - A liquid organic hydrogen carrier system: Density functional theory insights

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.

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Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

Catalysts ◽

10.3390/catal1010018 ◽

2011 ◽

Vol 1 (1) ◽

pp. 18-39 ◽

Cited By ~ 33

Author(s):

Min Gao ◽

Andrey Lyalin ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Support Effects

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Theoretical design of a technetium-like alloy and its catalytic properties

Chemical Science ◽

10.1039/c9sc00912d ◽

2019 ◽

Vol 10 (21) ◽

pp. 5461-5469

Author(s):

Wei Xie ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Catalytic Activity ◽

Density Of States ◽

Phase Stability ◽

Density Functional ◽

Catalytic Properties ◽

Functional Theory ◽

Theoretical Design ◽

Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

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Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

New Journal of Chemistry ◽

10.1039/c9nj04808a ◽

2019 ◽

Vol 43 (48) ◽

pp. 19308-19317 ◽

Cited By ~ 5

Author(s):

Zhao Liang ◽

Chao Liu ◽

Mingwei Chen ◽

Xiaopeng Qi ◽

Pramod Kumar U. ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Reaction Mechanism ◽

Dft Calculations ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Graphene ◽

Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

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Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

Physical Chemistry Chemical Physics ◽

10.1039/c5cp03822g ◽

2015 ◽

Vol 17 (44) ◽

pp. 29764-29775 ◽

Cited By ~ 8

Author(s):

Jorge Ignacio Martínez-Araya ◽

André Grand ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Electric Charge ◽

Density Functional ◽

Catalytic Site ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Local Reactivity ◽

Spin Polarized ◽

Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

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