In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes.
In this critical review, we cover first-principles density functional calculations relevant to alkane oxidation and synthesis over transition metal catalysts. For oxidation, we focus upon Pt, Rh, Pd and Ni surfaces, while for synthesis we consider Co, Ru, Fe and Ni. Throughout, we emphasise the insi...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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2008
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| _version_ | 1797065997394378752 |
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| author | Inderwildi, O Jenkins, S |
| author_facet | Inderwildi, O Jenkins, S |
| author_sort | Inderwildi, O |
| collection | OXFORD |
| description | In this critical review, we cover first-principles density functional calculations relevant to alkane oxidation and synthesis over transition metal catalysts. For oxidation, we focus upon Pt, Rh, Pd and Ni surfaces, while for synthesis we consider Co, Ru, Fe and Ni. Throughout, we emphasise the insight to be gained by thinking of each kind of reaction as the inverse of the other, with the directionality determined simply by the choice of metal catalyst and the reaction conditions. We highlight particularly the role of low-coordination sites (steps, kinks, etc.) and the emerging consensus over the importance of the formyl intermediate in facilitating the rate-determining step (249 references). |
| first_indexed | 2024-03-06T21:36:08Z |
| format | Journal article |
| id | oxford-uuid:46554591-7b16-460d-bdca-c27cfa4664c9 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:36:08Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:46554591-7b16-460d-bdca-c27cfa4664c92022-03-26T15:13:05ZIn-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:46554591-7b16-460d-bdca-c27cfa4664c9EnglishSymplectic Elements at Oxford2008Inderwildi, OJenkins, SIn this critical review, we cover first-principles density functional calculations relevant to alkane oxidation and synthesis over transition metal catalysts. For oxidation, we focus upon Pt, Rh, Pd and Ni surfaces, while for synthesis we consider Co, Ru, Fe and Ni. Throughout, we emphasise the insight to be gained by thinking of each kind of reaction as the inverse of the other, with the directionality determined simply by the choice of metal catalyst and the reaction conditions. We highlight particularly the role of low-coordination sites (steps, kinks, etc.) and the emerging consensus over the importance of the formyl intermediate in facilitating the rate-determining step (249 references). |
| spellingShingle | Inderwildi, O Jenkins, S In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes. |
| title | In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes. |
| title_full | In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes. |
| title_fullStr | In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes. |
| title_full_unstemmed | In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes. |
| title_short | In-silico investigations in heterogeneous catalysis--combustion and synthesis of small alkanes. |
| title_sort | in silico investigations in heterogeneous catalysis combustion and synthesis of small alkanes |
| work_keys_str_mv | AT inderwildio insilicoinvestigationsinheterogeneouscatalysiscombustionandsynthesisofsmallalkanes AT jenkinss insilicoinvestigationsinheterogeneouscatalysiscombustionandsynthesisofsmallalkanes |