First-principles study of methane dehydrogenation on a bimetallic Cu/Ni(111) surface.

First-principles study of methane dehydrogenation on a bimetallic Cu/N(111) surface

Surface modification processes during methane decomposition on Cu-promoted Ni–ZrO2 catalysts

The surface chemistry of methane on Ni-ZrO2 and bimetallic CuNi-ZrO2 catalysts and the stability of the CuNi alloy under reaction conditions of methane decomposition were investigated by combining reactivity measurements and in situ synchrotron-based near-ambient pressure XPS. Cu was selected as an exemplary promoter for modifying the reactivity of Ni and enhancing the resistance against coke f...

A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption.

The molecular and dissociative adsorption of methane-thiol (CH(3)SH) in the high-coverage limit on the (111) surfaces of the Ni-group metals has been investigated using ab initio density functional techniques. In molecular form, methane-thiol is bound to the surface only by weak polarization-induced forces in a slightly asymmetric configuration with the C-S axis tilted by 35-60° relative to the...

Infrared Studies on Bimetallic Copper/Nickel Catalysts Supported on Zirconia and Ceria/Zirconia

ABSTRACT Infrared spectroscopy has been employed for a detailed characterization of ZrO2 and CeO2/ZrO2 supported nickel and copper/nickel catalysts to be utilized for methane decomposition. Adsorption of CO at 303 K was performed in order to determine the surface composition and accessible adsorption sites. Alloy formation occurred during reduction, as indicated by a red-shift of the vibrationa...

First-Principles Modeling of Ni4M (M = Co, Fe, and Mn) Alloys as Solid Oxide Fuel Cell Anode Catalyst for Methane Reforming

In this study, we used quantum mechanics (QM) to investigate steam reforming of methane on Ni-alloy catalyst surfaces and to examine the effect of anode material modifications on the catalytic processes in a solid oxide fuel cell (SOFC). The conventional Ni anode suffers from coking, coarsening, and sulfur poisoning because of the decomposition of hydrocarbon fuels, Ni particle agglomeration at...