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To quantify the role of hydrogen in the catalytic formation of hydrocarbons, the binding energy of adsorbed hydrogen species on Ni(111) and Co(0001) surfaces was calculated using density-functional theory within the generalized gradient approximation and the full-potential linearized augmented planewave method. In order to probe a range of potential working conditions of nickel and cobalt catalysts,...
Methylidyne is a key intermediate in hydrocarbon growth reactions over transition metal surfaces. However, experimental data characterizing its interaction with various surfaces are scarce. Therefore, to deepen our understanding of the chemisorption of methylidyne and to quantify its role in the catalytic formation of hydrocarbons, we have calculated the binding energy of methylidyne on Ni(111) and...
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