Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study
A combined theoretical and experimental study was performed to elucidate the photocatalytic potential of tenorite, CuO (1 1 0) and to assess the evolution pathway of carbon dioxide (CO2) evolution pathway. The calculations were performed with density functional theory (DFT) at a DFT + U + J0 and spi...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-10-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023073425 |
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| author | O. Castro-Ocampo J.C. Ochoa-Jaimes Christian A. Celaya J. González-Torres L. González-Reyes I. Hernández-Pérez V. Garibay-Febles Oscar A. Jaramillo Quintero Jesús Muñiz R. Suárez-Parra |
| author_facet | O. Castro-Ocampo J.C. Ochoa-Jaimes Christian A. Celaya J. González-Torres L. González-Reyes I. Hernández-Pérez V. Garibay-Febles Oscar A. Jaramillo Quintero Jesús Muñiz R. Suárez-Parra |
| author_sort | O. Castro-Ocampo |
| collection | DOAJ |
| description | A combined theoretical and experimental study was performed to elucidate the photocatalytic potential of tenorite, CuO (1 1 0) and to assess the evolution pathway of carbon dioxide (CO2) evolution pathway. The calculations were performed with density functional theory (DFT) at a DFT + U + J0 and spin polarized level. The CuO was experimentally synthesized and characterized with structural and optical methodologies. The band structure and density of states revealed the rise of band gaps at 1.24 and 1.03 eV with direct and indirect band gap nature, respectively. These values are in accordance with the experimental evidence at 1.28 and 0.96 eV; respectively, which were obtained by UV-Vis DRS. Such a behavior could be related to enhanced photocatalytic activity among copper oxide materials. Experimental evidence such as SEM images and work function measurements were also performed to evaluate the oxide. The redox potential suggests a catalytic character of tenorite (1 1 0) for the CO2 transformation through aldehydes (methanal) intermediate formation. Furthermore, a route through methylene glycol CH2(OH)2 was also explored with the theoretical methodology. The reaction path exhibits an immediate reduction of Image 1 into a •OH radical and an [OH]− anion, in the first step. This •OH radical attacks a double bond (C = O) of Image 2 to form bicarbonate ([Image 3]−) and subsequently, carbonic acid (Image 4). The carbonic acid reacts with other •OH radical to finally form orthocarbonic acid (Image 5). |
| first_indexed | 2024-03-11T15:03:53Z |
| format | Article |
| id | doaj.art-760c7f3588ec4491bc2491844878798f |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-03-11T15:03:53Z |
| publishDate | 2023-10-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-760c7f3588ec4491bc2491844878798f2023-10-30T06:05:25ZengElsevierHeliyon2405-84402023-10-01910e20134Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental studyO. Castro-Ocampo0J.C. Ochoa-Jaimes1Christian A. Celaya2J. González-Torres3L. González-Reyes4I. Hernández-Pérez5V. Garibay-Febles6Oscar A. Jaramillo Quintero7Jesús Muñiz8R. Suárez-Parra9Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Temixco, Morelos, CP 62580, Mexico; Corresponding author.Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Temixco, Morelos, CP 62580, MexicoCentro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km 107 Carretera Tijuana-Ensenada, Ensenada, B.C., C.P. 22800, MexicoUniversidad Autónoma Metropolitana-A, Departamento de Ciencias Básicas, Av. Sn. Pablo Xalpa No. 180, San Martin Xochinahuac, Azcapotzalco, 02128, CDMX, 02200, MexicoUniversidad Autónoma Metropolitana-A, Departamento de Ciencias Básicas, Av. Sn. Pablo Xalpa No. 180, San Martin Xochinahuac, Azcapotzalco, 02128, CDMX, 02200, MexicoUniversidad Autónoma Metropolitana-A, Departamento de Ciencias Básicas, Av. Sn. Pablo Xalpa No. 180, San Martin Xochinahuac, Azcapotzalco, 02128, CDMX, 02200, MexicoInstituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152 Col. San Bartolo Atepehuacan, CDMX, C.P 07730, MexicoInstituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Temixco, Morelos, CP 62580, MexicoInstituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Temixco, Morelos, CP 62580, MexicoInstituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Temixco, Morelos, CP 62580, MexicoA combined theoretical and experimental study was performed to elucidate the photocatalytic potential of tenorite, CuO (1 1 0) and to assess the evolution pathway of carbon dioxide (CO2) evolution pathway. The calculations were performed with density functional theory (DFT) at a DFT + U + J0 and spin polarized level. The CuO was experimentally synthesized and characterized with structural and optical methodologies. The band structure and density of states revealed the rise of band gaps at 1.24 and 1.03 eV with direct and indirect band gap nature, respectively. These values are in accordance with the experimental evidence at 1.28 and 0.96 eV; respectively, which were obtained by UV-Vis DRS. Such a behavior could be related to enhanced photocatalytic activity among copper oxide materials. Experimental evidence such as SEM images and work function measurements were also performed to evaluate the oxide. The redox potential suggests a catalytic character of tenorite (1 1 0) for the CO2 transformation through aldehydes (methanal) intermediate formation. Furthermore, a route through methylene glycol CH2(OH)2 was also explored with the theoretical methodology. The reaction path exhibits an immediate reduction of Image 1 into a •OH radical and an [OH]− anion, in the first step. This •OH radical attacks a double bond (C = O) of Image 2 to form bicarbonate ([Image 3]−) and subsequently, carbonic acid (Image 4). The carbonic acid reacts with other •OH radical to finally form orthocarbonic acid (Image 5).http://www.sciencedirect.com/science/article/pii/S2405844023073425PhotocatalysisSolar fuelsDensity functional theoryCO2 transformation |
| spellingShingle | O. Castro-Ocampo J.C. Ochoa-Jaimes Christian A. Celaya J. González-Torres L. González-Reyes I. Hernández-Pérez V. Garibay-Febles Oscar A. Jaramillo Quintero Jesús Muñiz R. Suárez-Parra Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study Heliyon Photocatalysis Solar fuels Density functional theory CO2 transformation |
| title | Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study |
| title_full | Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study |
| title_fullStr | Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study |
| title_full_unstemmed | Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study |
| title_short | Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study |
| title_sort | exploring the co2 photocatalytic evolution onto the cuo 1 1 0 surface a combined theoretical and experimental study |
| topic | Photocatalysis Solar fuels Density functional theory CO2 transformation |
| url | http://www.sciencedirect.com/science/article/pii/S2405844023073425 |
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