Structural and Energetic Trends of Ethylene Hydrogenation over Transition Metal Surfaces
Artikel i vetenskaplig tidskrift, 2016

Density functional theory calculations are used to investigate the catalytic hydrogenation of ethylene to ethane over a wide range of transition metal (TM) surfaces. Assuming the Horuiti-Polanyi mechanism, the enthalpies of adsorption, surface diffusion, and hydrogenation barriers are examined over close-packed surfaces of Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au. Special attention is given to the effects of ethylene and hydrogen coverage on the reaction pathway and activation energies. The previously suggested importance of the balance between di-s and p adsorption modes is reinvestigated, and most metals are found to exhibit a preference for the p state. Hydrogen coverage is found to control the reactant stability and promote a surface distortion which facilitates the hydrogen addition reaction. For all TMs, the calculated activation energies are low and span a narrow range.

Författare

Christopher Heard

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Samira Siahrostami

Kompetenscentrum katalys (KCK)

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 120 2 995-1003

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Transport

Energi

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Atom- och molekylfysik och optik

DOI

10.1021/acs.jpcc.5b09735

Mer information

Skapat

2017-10-08