Insight into the Rate-Determining Step and Active Sites in the Fischer–Tropsch Reaction over Cobalt Catalysts

A combination of molecular dynamics (MD) simulations and computational analyses uncovers structural features that may influence substrate passage and exposure to the active sites within the proteolytic chamber of the 20S proteasome core particle (CP). MD simulations of the CP reveal relaxation dynamics in which the CP slowly contracts over the 54 ns sampling period. MD simulations of the SyringolinA (SylA) inhibitor within the proteolytic B 1 ring chamber of the CP indicate that favorable van der Waals and electrostatic interactions account for the predominant association of the inhibitor with the walls of the proteolytic chamber. The time scale required for the inhibitor to travel from the center of the proteolytic chamber to the chamber wall is on the order of 4 ns, accompanied by an average energetic stabilization of approximately −20 kcal/mol.

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Performances of promoted cobalt catalysts supported on mesoporous alumina for Fischer-Tropsch synthesis

Applied Catalysis A General ◽

10.1016/j.apcata.2017.08.032 ◽

2017 ◽

Vol 547 ◽

pp. 155-163 ◽

Cited By ~ 19

Author(s):

Vahid Vosoughi ◽

Ajay K. Dalai ◽

Nicolas Abatzoglou ◽

Yongfeng Hu

Keyword(s):

Mesoporous Alumina ◽

Tropsch Synthesis ◽

Cobalt Catalysts ◽

Fischer Tropsch ◽

Fischer Tropsch Synthesis

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Fischer–Tropsch Synthesis on SiC-Supported Cobalt Catalysts

Topics in Catalysis ◽

10.1007/s11244-013-0032-3 ◽

2013 ◽

Vol 56 (9-10) ◽

pp. 730-736 ◽

Cited By ~ 11

Author(s):

A. Lillebø ◽

S. Håvik ◽

E. A. Blekkan ◽

A. Holmen

Keyword(s):

Tropsch Synthesis ◽

Cobalt Catalysts ◽

Fischer Tropsch ◽

Fischer Tropsch Synthesis ◽

Supported Cobalt Catalysts

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The fischer-tropsch synthesis with cobalt catalysts: The effect of process conditions on the composition of the reaction products

Journal of Applied Chemistry ◽

10.1002/jctb.5010040201 ◽

2007 ◽

Vol 4 (2) ◽

pp. 49-61 ◽

Cited By ~ 7

Author(s):

E. J. Gibson ◽

C. C. Hall

Keyword(s):

Tropsch Synthesis ◽

Cobalt Catalysts ◽

Process Conditions ◽

Reaction Products ◽

Fischer Tropsch ◽

Fischer Tropsch Synthesis

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A Computational Study of Direct CO2 Hydrogenation to Methanol on Pd Catalysts

10.26434/chemrxiv.14423600 ◽

2021 ◽

Author(s):

Igor Kowalec ◽

Lara Kabalan ◽

Richard Catlow ◽

Andrew Logsdail

Keyword(s):

Density Functional ◽

Negative Charge ◽

Computational Study ◽

Adsorbed Species ◽

Pd Catalysts ◽

Functional Theory ◽

Activation Barriers ◽

Rate Determining Step ◽

Adsorption Energies ◽

Insight Into

We investigate the mechanism of direct CO2 hydrogenation to methanol on Pd (111), (100) and (110) surfaces using density functional theory (DFT), providing insight into the reactivity of CO2 on Pd-based catalysts. The initial chemisorption of CO2, forming a partially charged CO2δ-, is weakly endothermic on a Pd (111) surface, with an adsorption energy of 0.06 eV, and slightly exothermic on Pd (100) and (110) surfaces, with adsorption energies of -0.13 and -0.23 eV, respectively. Based on Mulliken analysis, we attribute the low stability of CO2δ- on the Pd (111) surface to a negative charge that accumulates on the surface Pd atoms interacting directly with the CO2δ- adsorbate. For the reaction of the adsorbed species on the Pd surface, HCOOH hydrogenation to H2COOH is predicted to be the rate determining step of the conversion to methanol in all cases, with activation barriers of 1.35, 1.26, and 0.92 eV on Pd (111), (100) and (110) surfaces, respectively.

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Electrochemically Induced In-Situ Generated Co(OH)2 Nanoplates to Promote the Volmer Process Toward Efficient Alkaline Hydrogen Evolution Reaction

10.26434/chemrxiv.12636974 ◽

2020 ◽

Author(s):

Hong Liu ◽

Jian-Jun Wang ◽

Li-Wen Jiang ◽

Yuan Huang ◽

Bing Bing Chen ◽

...

Keyword(s):

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Active Sites ◽

Water Electrolysis ◽

Water Dissociation ◽

Alkaline Water Electrolysis ◽

Additional Water ◽

Dissociation Step ◽

Insight Into

Hydrogen production via alkaline water electrolysis is of significant interest. However, the additional water dissociation step makes the Volmer step a relatively more sluggish kinetics and consequently leads to a slower reaction rate than that in acidic solution. Herein, we demonstrate an effective strategy that Co(OH)2 can promote the Volmer process by accelerating water dissociation and enhance the electrocatalytic performance of CoP toward alkaline hydrogen evolution reaction. The Co(OH)2 nanoplates are electrochemically induced in-situ generated to form a nanotree-like structure with porous CoP nanowires, endowing the hybrid electrocatalyst with superior charge transportation, more exposed active sites, and enhanced reaction kinetics. This strategy may be extended to <a></a><a>other phosphides and chalcogenides </a>and provide insight into the design and fabrication of efficient alkaline HER catalysts.

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