Mechanistic studies of hydrocarbon combustion and synthesis on noble metals.

  title={Mechanistic studies of hydrocarbon combustion and synthesis on noble metals.},
  author={Oliver Richard Inderwildi and Stephen J. Jenkins and David A. King},
  journal={Angewandte Chemie},
  volume={47 28},

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

In this concise review paper, we will address recent studies based on the generalized-gradient approximation (GGA) of the density functional theory (DFT) and on the periodic slab approach devoted to

DFT studies of hydrocarbon combustion on metal surfaces

It was found that the estimated transition state and activation energies of the combustion reaction on Ni, Co, and Fe surfaces are in agreement with those obtained by DFT calculations, and the calculations show that the activation barrier for CH dissociation decreases in the order.

Oxidation and Dissociation of Formyl on Ni(111), Ni(110) and Ni(100) Surfaces: A Comparative Density Functional Theory Study

Formyl (CHO) is an important adsorbate and a key intermediate in industrial processes such as water gas shift (WGS), Fischer–Tropsch synthesis (FTS) and catalytic hydrocarbon combustion reactions.

A Review on the Different Aspects and Challenges of the Dry Reforming of Methane (DRM) Reaction

The dry reforming of methane (DRM) reaction is among the most popular catalytic reactions for the production of syngas (H2/CO) with a H2:CO ratio favorable for the Fischer–Tropsch reaction; this

Dry reforming of methane on doped Ni nanoparticles: Feature-assisted optimizations and ranking of doping metals for direct activations of CH4 and CO2

As a vital energy resource and raw material for many industrial products, syngas (CO and H2) is of great significance. Dry reforming of methane (DRM) is an important approach to producing syngas



Climate Change Science: Adapt, Mitigate, or Ignore?

  • D. King
  • Environmental Science
  • 2004
Global warming due to increased greenhouse gas emissions poses the most severe problem for governments today. A risk analysis forecasts increased flooding and coastline vulnerability in the United

Modeling the partial oxidation of methane in a fixed bed with detailed chemistry

This work presents a model of a fixed-bed reactor for the catalytic partial oxidation of methane to synthesis gas at short contact time. The transient model, one dimensional in space, accounts for

Fischer−Tropsch Mechanism Revisited: Alternative Pathways for the Production of Higher Hydrocarbons from Synthesis Gas

Evidence from density functional theory calculations that the main reaction pathway for the Fischer−Tropsch process on Co{0001} is not the carbide mechanism but an alternative branch starting with

Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface

Spin-polarized density functional theory calculations have been carried out to characterize CO and H2 co-adsorption on the Fe(111) surface. At 0.5 monolayer (ML) CO coverage, the most-stable

A Study of the Dynamics of Pd Oxidation and PdO Reduction by H2and CH4

Abstract Palladium is one of the most active catalysts for the catalytic combustion of methane. Since Pd is oxidized during methane combustion to PdO and PdO is required for high activity, it is of