First principles study of transition metals doped SiC for application as counter electrode in DSSC
•SiC slabs are predicted useful as Counter Electrode in DSSC.•Transition metals doping enhanced catalytic activity of SiC slabs.•The calculated adsorption energy and Hirshfeld charges are analyzed.•Triiodide dissociation and charge transfer processes are modeled. The modification in material of coun...
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| Veröffentlicht in: | Surface science 2019-09, Vol.687, p.41-47 |
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| creator | Majid, Abdul Ullah, Irslan Kubra, Khadija Tul Khan, Salah Ud-Din Haider, Sajjad |
| description | •SiC slabs are predicted useful as Counter Electrode in DSSC.•Transition metals doping enhanced catalytic activity of SiC slabs.•The calculated adsorption energy and Hirshfeld charges are analyzed.•Triiodide dissociation and charge transfer processes are modeled.
The modification in material of counter electrode to improve the performance of dye sensitized solar cell based on first principles calculations is being reported. The slab models of pure SiC and its doping with Pt and Cr were investigated to study the catalytic activity on the basis of adsorption of triiodide and monoiodides as well as charge transfer from the slabs to the adsorbents. The iodide reduction reaction was modeled to study the splitting of tri-iodide into iodine and then into iodide ions which receive negative charge from the slabs. It was found that Cr doped SiC exhibited better activity to split the triiodide but poor action to further split the iodine into monoiodides when compared with pure SiC and Pt doped SiC slabs. The outcomes of this study revealed that TM doped SiC slabs may provide alternate materials to platinum for use as counter electrodes.
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| doi_str_mv | 10.1016/j.susc.2019.05.001 |
| format | Article |
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The modification in material of counter electrode to improve the performance of dye sensitized solar cell based on first principles calculations is being reported. The slab models of pure SiC and its doping with Pt and Cr were investigated to study the catalytic activity on the basis of adsorption of triiodide and monoiodides as well as charge transfer from the slabs to the adsorbents. The iodide reduction reaction was modeled to study the splitting of tri-iodide into iodine and then into iodide ions which receive negative charge from the slabs. It was found that Cr doped SiC exhibited better activity to split the triiodide but poor action to further split the iodine into monoiodides when compared with pure SiC and Pt doped SiC slabs. The outcomes of this study revealed that TM doped SiC slabs may provide alternate materials to platinum for use as counter electrodes.
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The modification in material of counter electrode to improve the performance of dye sensitized solar cell based on first principles calculations is being reported. The slab models of pure SiC and its doping with Pt and Cr were investigated to study the catalytic activity on the basis of adsorption of triiodide and monoiodides as well as charge transfer from the slabs to the adsorbents. The iodide reduction reaction was modeled to study the splitting of tri-iodide into iodine and then into iodide ions which receive negative charge from the slabs. It was found that Cr doped SiC exhibited better activity to split the triiodide but poor action to further split the iodine into monoiodides when compared with pure SiC and Pt doped SiC slabs. The outcomes of this study revealed that TM doped SiC slabs may provide alternate materials to platinum for use as counter electrodes.
[Display omitted]</description><subject>Adsorption</subject><subject>Catalytic activity</subject><subject>Charge transfer</subject><subject>Chemical reduction</subject><subject>Chromium</subject><subject>Counter Electrode</subject><subject>DSSC</subject><subject>Dye-sensitized solar cells</subject><subject>Electrodes</subject><subject>First principles</subject><subject>Hirshfeld charge</subject><subject>Iodine</subject><subject>Performance enhancement</subject><subject>Photovoltaic cells</subject><subject>Platinum</subject><subject>Slabs</subject><subject>Transition metals</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LxDAQxYMouK5-AU8Bz61p_jQpeJHVVWHBw-o5pEkKKd2mJqmw397U9excBob3m5n3ALitUFmhqr7vyzhHXWJUNSViJULVGVhVgjcF5kycgxVCpClqhMUluIqxR7low1ag3boQE5yCG7WbBhthTLM5Qt_BFNQYXXJ-hAeb1BCh8ZM1cO82sPMBqmkanFa_AhWh9vOYbIB2sDoFbyx0I3za7zfX4KLLtL3562vwuX3-2LwWu_eXt83jrtAEi1RoihjXujYdbTHWwopatfUyI02rGSaUMc4VN7UShhrMOyNE22iCakEbQsga3J32TsF_zTYm2fs5jPmkxIQzKijDIqvwSaWDjzHYTmbvBxWOskJyyVL2cslSLllKxGTOMkMPJ8jm_7-dDTJqZ0dtjQvZrTTe_Yf_ALYEfYs</recordid><startdate>201909</startdate><enddate>201909</enddate><creator>Majid, Abdul</creator><creator>Ullah, Irslan</creator><creator>Kubra, Khadija Tul</creator><creator>Khan, Salah Ud-Din</creator><creator>Haider, Sajjad</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>201909</creationdate><title>First principles study of transition metals doped SiC for application as counter electrode in DSSC</title><author>Majid, Abdul ; Ullah, Irslan ; Kubra, Khadija Tul ; Khan, Salah Ud-Din ; Haider, Sajjad</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c328t-c4057cc6df4b22c8e86ab6057c39bc52345577a7d6a8d4d27fd88b9c306849333</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Adsorption</topic><topic>Catalytic activity</topic><topic>Charge transfer</topic><topic>Chemical reduction</topic><topic>Chromium</topic><topic>Counter Electrode</topic><topic>DSSC</topic><topic>Dye-sensitized solar cells</topic><topic>Electrodes</topic><topic>First principles</topic><topic>Hirshfeld charge</topic><topic>Iodine</topic><topic>Performance enhancement</topic><topic>Photovoltaic cells</topic><topic>Platinum</topic><topic>Slabs</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Majid, Abdul</creatorcontrib><creatorcontrib>Ullah, Irslan</creatorcontrib><creatorcontrib>Kubra, Khadija Tul</creatorcontrib><creatorcontrib>Khan, Salah Ud-Din</creatorcontrib><creatorcontrib>Haider, Sajjad</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Majid, Abdul</au><au>Ullah, Irslan</au><au>Kubra, Khadija Tul</au><au>Khan, Salah Ud-Din</au><au>Haider, Sajjad</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First principles study of transition metals doped SiC for application as counter electrode in DSSC</atitle><jtitle>Surface science</jtitle><date>2019-09</date><risdate>2019</risdate><volume>687</volume><spage>41</spage><epage>47</epage><pages>41-47</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><abstract>•SiC slabs are predicted useful as Counter Electrode in DSSC.•Transition metals doping enhanced catalytic activity of SiC slabs.•The calculated adsorption energy and Hirshfeld charges are analyzed.•Triiodide dissociation and charge transfer processes are modeled.
The modification in material of counter electrode to improve the performance of dye sensitized solar cell based on first principles calculations is being reported. The slab models of pure SiC and its doping with Pt and Cr were investigated to study the catalytic activity on the basis of adsorption of triiodide and monoiodides as well as charge transfer from the slabs to the adsorbents. The iodide reduction reaction was modeled to study the splitting of tri-iodide into iodine and then into iodide ions which receive negative charge from the slabs. It was found that Cr doped SiC exhibited better activity to split the triiodide but poor action to further split the iodine into monoiodides when compared with pure SiC and Pt doped SiC slabs. The outcomes of this study revealed that TM doped SiC slabs may provide alternate materials to platinum for use as counter electrodes.
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| subjects | Adsorption Catalytic activity Charge transfer Chemical reduction Chromium Counter Electrode DSSC Dye-sensitized solar cells Electrodes First principles Hirshfeld charge Iodine Performance enhancement Photovoltaic cells Platinum Slabs Transition metals |
| title | First principles study of transition metals doped SiC for application as counter electrode in DSSC |
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