First-Principles Study of Formaldehyde Adsorption on TiO2 Rutile (110) and Anatase (001) Surfaces
This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of...
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| Veröffentlicht in: | Journal of physical chemistry. C 2012-04, Vol.116 (14), p.8044-8053 |
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| container_title | Journal of physical chemistry. C |
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| creator | Liu, Huazhong Wang, Xiao Pan, Chunxu Liew, K. M |
| description | This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of HCHO on TiO2 surfaces. It is found that HCHO can chemically adsorb on all surfaces to form into a dioxymethylene structure with O of HCHO bonding to a coordinatively unsaturated surface Ti atom (Ti4C or Ti5C) and C bonding to a surface O2C. The anatase (001) surface is found to be more active in HCHO adsorption with lower adsorption energy and larger charge transfer. In addition, the (1 × 4) reconstructed anatase (001) surfaces are found to have higher adsorption ability and more stable surface properties than that on (1 × 1) unreconstructed ones. These findings indicate that the (001) surface holds the potential for the improvement of sensitivity to reductive HCHO gas, in which the (1 × 4) reconstructed surface may play an important role for further improving gas-sensing properties of TiO2-based sensors while keeping the stability of them. |
| doi_str_mv | 10.1021/jp210465u |
| format | Article |
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M</creator><creatorcontrib>Liu, Huazhong ; Wang, Xiao ; Pan, Chunxu ; Liew, K. M</creatorcontrib><description>This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of HCHO on TiO2 surfaces. It is found that HCHO can chemically adsorb on all surfaces to form into a dioxymethylene structure with O of HCHO bonding to a coordinatively unsaturated surface Ti atom (Ti4C or Ti5C) and C bonding to a surface O2C. The anatase (001) surface is found to be more active in HCHO adsorption with lower adsorption energy and larger charge transfer. In addition, the (1 × 4) reconstructed anatase (001) surfaces are found to have higher adsorption ability and more stable surface properties than that on (1 × 1) unreconstructed ones. These findings indicate that the (001) surface holds the potential for the improvement of sensitivity to reductive HCHO gas, in which the (1 × 4) reconstructed surface may play an important role for further improving gas-sensing properties of TiO2-based sensors while keeping the stability of them.</description><identifier>ISSN: 1932-7447</identifier><identifier>EISSN: 1932-7455</identifier><identifier>DOI: 10.1021/jp210465u</identifier><language>eng</language><publisher>Columbus, OH: American Chemical Society</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Electron states ; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals ; Exact sciences and technology ; General equipment and techniques ; Instruments, apparatus, components and techniques common to several branches of physics and astronomy ; Methods of electronic structure calculations ; Physics ; Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing ; Solid surfaces and solid-solid interfaces ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><ispartof>Journal of physical chemistry. 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M</creatorcontrib><title>First-Principles Study of Formaldehyde Adsorption on TiO2 Rutile (110) and Anatase (001) Surfaces</title><title>Journal of physical chemistry. C</title><addtitle>J. Phys. Chem. C</addtitle><description>This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of HCHO on TiO2 surfaces. It is found that HCHO can chemically adsorb on all surfaces to form into a dioxymethylene structure with O of HCHO bonding to a coordinatively unsaturated surface Ti atom (Ti4C or Ti5C) and C bonding to a surface O2C. The anatase (001) surface is found to be more active in HCHO adsorption with lower adsorption energy and larger charge transfer. In addition, the (1 × 4) reconstructed anatase (001) surfaces are found to have higher adsorption ability and more stable surface properties than that on (1 × 1) unreconstructed ones. These findings indicate that the (001) surface holds the potential for the improvement of sensitivity to reductive HCHO gas, in which the (1 × 4) reconstructed surface may play an important role for further improving gas-sensing properties of TiO2-based sensors while keeping the stability of them.</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Electron states</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals</subject><subject>Exact sciences and technology</subject><subject>General equipment and techniques</subject><subject>Instruments, apparatus, components and techniques common to several branches of physics and astronomy</subject><subject>Methods of electronic structure calculations</subject><subject>Physics</subject><subject>Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><issn>1932-7447</issn><issn>1932-7455</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNpFUE1Lw0AUXETBWj34D_Yi6CG6bz-TYylWhULF1nN4SXZxS5qE3eTQf--KUmHgDY9hmBlCboE9AuPwtB84MKnVdEZmUAieGanU-YlLc0muYtwzpgQDMSO48iGO2XvwXe2H1ka6HafmSHtHV304YNvYr2Nj6aKJfRhG33c0Yec3nH5Mo28tvQdgDxS7hi46HDGmD2PwQLdTcFjbeE0uHLbR3vzdOflcPe-Wr9l68_K2XKwzBKnGrHDagqqkwYIZbRIFZ6zQpiow1zxHW0uZQjfSVBXPXa1yDqAZcybX0loxJ3e_vgPGGlsXMDWK5RD8AcOx5Emfy0L867CO5b6fQpdSlcDKn_3K037iG7WcX6w</recordid><startdate>20120412</startdate><enddate>20120412</enddate><creator>Liu, Huazhong</creator><creator>Wang, Xiao</creator><creator>Pan, Chunxu</creator><creator>Liew, K. M</creator><general>American Chemical Society</general><scope>IQODW</scope></search><sort><creationdate>20120412</creationdate><title>First-Principles Study of Formaldehyde Adsorption on TiO2 Rutile (110) and Anatase (001) Surfaces</title><author>Liu, Huazhong ; Wang, Xiao ; Pan, Chunxu ; Liew, K. M</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a145t-9f6e15b47a9076715b1f7e367b9a8628aec44530d47bb28fc58211600f7864ee3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Electron states</topic><topic>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</topic><topic>Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals</topic><topic>Exact sciences and technology</topic><topic>General equipment and techniques</topic><topic>Instruments, apparatus, components and techniques common to several branches of physics and astronomy</topic><topic>Methods of electronic structure calculations</topic><topic>Physics</topic><topic>Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, Huazhong</creatorcontrib><creatorcontrib>Wang, Xiao</creatorcontrib><creatorcontrib>Pan, Chunxu</creatorcontrib><creatorcontrib>Liew, K. M</creatorcontrib><collection>Pascal-Francis</collection><jtitle>Journal of physical chemistry. C</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, Huazhong</au><au>Wang, Xiao</au><au>Pan, Chunxu</au><au>Liew, K. M</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>First-Principles Study of Formaldehyde Adsorption on TiO2 Rutile (110) and Anatase (001) Surfaces</atitle><jtitle>Journal of physical chemistry. C</jtitle><addtitle>J. Phys. Chem. C</addtitle><date>2012-04-12</date><risdate>2012</risdate><volume>116</volume><issue>14</issue><spage>8044</spage><epage>8053</epage><pages>8044-8053</pages><issn>1932-7447</issn><eissn>1932-7455</eissn><abstract>This study investigated adsorption and reactions of formaldehyde (HCHO) on TiO2 rutile (110) and anatase (001) surfaces by first-principles calculation. The structure, vibrational frequencies, and electronic properties of the interaction system are studied to investigate the adsorption mechanisms of HCHO on TiO2 surfaces. It is found that HCHO can chemically adsorb on all surfaces to form into a dioxymethylene structure with O of HCHO bonding to a coordinatively unsaturated surface Ti atom (Ti4C or Ti5C) and C bonding to a surface O2C. The anatase (001) surface is found to be more active in HCHO adsorption with lower adsorption energy and larger charge transfer. In addition, the (1 × 4) reconstructed anatase (001) surfaces are found to have higher adsorption ability and more stable surface properties than that on (1 × 1) unreconstructed ones. These findings indicate that the (001) surface holds the potential for the improvement of sensitivity to reductive HCHO gas, in which the (1 × 4) reconstructed surface may play an important role for further improving gas-sensing properties of TiO2-based sensors while keeping the stability of them.</abstract><cop>Columbus, OH</cop><pub>American Chemical Society</pub><doi>10.1021/jp210465u</doi><tpages>10</tpages></addata></record> |
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| source | ACS Publications |
| subjects | Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Electron states Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals Exact sciences and technology General equipment and techniques Instruments, apparatus, components and techniques common to several branches of physics and astronomy Methods of electronic structure calculations Physics Sensors (chemical, optical, electrical, movement, gas, etc.) remote sensing Solid surfaces and solid-solid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
| title | First-Principles Study of Formaldehyde Adsorption on TiO2 Rutile (110) and Anatase (001) Surfaces |
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