A preliminary DFT study of the adsorption and dissociation of $CH_{4}$,$SO_{2}$ and $O_{2}$ reactions on $Cr_{2}O_{3}(0001)
In the present work, we study the structures and molecular geometries of $CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using computational calculations based on the density functional theory (DFT), we analyze the most suitable sites to carry out the adsorption of each of the molecu...
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| creator | Guiance, S. N. Hernández Coria, D Irurzun, I. M Mola, E. E |
| description | In the present work, we study the structures and molecular geometries of
$CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using
computational calculations based on the density functional theory (DFT), we
analyze the most suitable sites to carry out the adsorption of each of the
molecules mentioned, and the influence of each species on the adsorption and
dissociation of the others. The results allow us to understand the activation
of the $Cr_{2}O_{3}(0001)$ surface, which leads to the presence of $SO_{2}$
during the oxidation of $CH_{4}$, as was experimentally verified. |
| doi_str_mv | 10.48550/arxiv.1612.00672 |
| format | Article |
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$CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using
computational calculations based on the density functional theory (DFT), we
analyze the most suitable sites to carry out the adsorption of each of the
molecules mentioned, and the influence of each species on the adsorption and
dissociation of the others. The results allow us to understand the activation
of the $Cr_{2}O_{3}(0001)$ surface, which leads to the presence of $SO_{2}$
during the oxidation of $CH_{4}$, as was experimentally verified.</description><identifier>DOI: 10.48550/arxiv.1612.00672</identifier><language>eng</language><subject>Physics - Chemical Physics</subject><creationdate>2016-12</creationdate><rights>http://arxiv.org/licenses/nonexclusive-distrib/1.0</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>228,230,780,885</link.rule.ids><linktorsrc>$$Uhttps://arxiv.org/abs/1612.00672$$EView_record_in_Cornell_University$$FView_record_in_$$GCornell_University$$Hfree_for_read</linktorsrc><backlink>$$Uhttps://doi.org/10.48550/arXiv.1612.00672$$DView paper in arXiv$$Hfree_for_read</backlink></links><search><creatorcontrib>Guiance, S. N. Hernández</creatorcontrib><creatorcontrib>Coria, D</creatorcontrib><creatorcontrib>Irurzun, I. M</creatorcontrib><creatorcontrib>Mola, E. E</creatorcontrib><title>A preliminary DFT study of the adsorption and dissociation of $CH_{4}$,$SO_{2}$ and $O_{2}$ reactions on $Cr_{2}O_{3}(0001)</title><description>In the present work, we study the structures and molecular geometries of
$CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using
computational calculations based on the density functional theory (DFT), we
analyze the most suitable sites to carry out the adsorption of each of the
molecules mentioned, and the influence of each species on the adsorption and
dissociation of the others. The results allow us to understand the activation
of the $Cr_{2}O_{3}(0001)$ surface, which leads to the presence of $SO_{2}$
during the oxidation of $CH_{4}$, as was experimentally verified.</description><subject>Physics - Chemical Physics</subject><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>GOX</sourceid><recordid>eNotkD9PwzAQxb0woMIHYMKDB5BIsB07f8Yq0BapUgeyRxfnIiy1SeQERBX1u-OETnd676fTvUfIg-ChSrXmr-B-7U8oYiFDzuNE3pJpTXuHR3uyLbgzfdsUdBi_6zPtGjp-IYV66Fw_2q6l0Na0tsPQGQuL4BGW78pJXdgL-zyUk7ywhWLX3SGYmRyop1nuZtVb0eWJcy6e78hNA8cB769zRYrNe5Hvgv1h-5Gv9wH4FwODWWI4JhCLiINJE-RGS5lBaiqvad2A1Fo0CptURSg4T1KBlUSFBjJVRSvy-H92SV_2zp581HJuoVxaiP4As9dV1w</recordid><startdate>20161202</startdate><enddate>20161202</enddate><creator>Guiance, S. N. Hernández</creator><creator>Coria, D</creator><creator>Irurzun, I. M</creator><creator>Mola, E. E</creator><scope>GOX</scope></search><sort><creationdate>20161202</creationdate><title>A preliminary DFT study of the adsorption and dissociation of $CH_{4}$,$SO_{2}$ and $O_{2}$ reactions on $Cr_{2}O_{3}(0001)</title><author>Guiance, S. N. Hernández ; Coria, D ; Irurzun, I. M ; Mola, E. E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a672-ce97c0e7a6130ac87e0c5229a8cba6155fa2551f4ef843e100781eb2e4eca94b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Physics - Chemical Physics</topic><toplevel>online_resources</toplevel><creatorcontrib>Guiance, S. N. Hernández</creatorcontrib><creatorcontrib>Coria, D</creatorcontrib><creatorcontrib>Irurzun, I. M</creatorcontrib><creatorcontrib>Mola, E. E</creatorcontrib><collection>arXiv.org</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Guiance, S. N. Hernández</au><au>Coria, D</au><au>Irurzun, I. M</au><au>Mola, E. E</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A preliminary DFT study of the adsorption and dissociation of $CH_{4}$,$SO_{2}$ and $O_{2}$ reactions on $Cr_{2}O_{3}(0001)</atitle><date>2016-12-02</date><risdate>2016</risdate><abstract>In the present work, we study the structures and molecular geometries of
$CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using
computational calculations based on the density functional theory (DFT), we
analyze the most suitable sites to carry out the adsorption of each of the
molecules mentioned, and the influence of each species on the adsorption and
dissociation of the others. The results allow us to understand the activation
of the $Cr_{2}O_{3}(0001)$ surface, which leads to the presence of $SO_{2}$
during the oxidation of $CH_{4}$, as was experimentally verified.</abstract><doi>10.48550/arxiv.1612.00672</doi><oa>free_for_read</oa></addata></record> |
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| subjects | Physics - Chemical Physics |
| title | A preliminary DFT study of the adsorption and dissociation of $CH_{4}$,$SO_{2}$ and $O_{2}$ reactions on $Cr_{2}O_{3}(0001) |
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