Exploring the CO2 photocatalytic evolution onto the CuO (1 1 0) surface: A combined theoretical and experimental study
Por:
Castro-Ocampo O., Ochoa-Jaimes J.C., Celaya C.A., González-Torres J., González-Reyes L., Hernández-Pérez I., Garibay-Febles V., Jaramillo Quintero O.A., Muñiz J., Suárez-Parra R.
Publicada:
1 ene 2023
Ahead of Print:
1 sep 2023
Categoría:
Multidisciplinary
Resumen:
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 [Formula presented] into a •OH radical and an [OH]- anion, in the first step. This •OH radical attacks a double bond (C = O) of [Formula presented] to form bicarbonate ([[Formula presented]]-) and subsequently, carbonic acid ([Formula presented]). The carbonic acid reacts with other •OH radical to finally form orthocarbonic acid ([Formula presented]). © 2023 The Author(s)
Filiaciones:
Castro-Ocampo O.:
Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Morelos, Temixco, CP 62580, Mexico
Ochoa-Jaimes J.C.:
Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Morelos, Temixco, CP 62580, Mexico
Celaya C.A.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Km 107 Carretera Tijuana-Ensenada, B.C., Ensenada, C.P. 22800, Mexico
González-Torres J.:
Universidad Autónoma Metropolitana-A, Departamento de Ciencias Básicas, Av. Sn. Pablo Xalpa No. 180, San Martin Xochinahuac, Azcapotzalco, 02128, CDMX, 02200, Mexico
González-Reyes L.:
Universidad Autónoma Metropolitana-A, Departamento de Ciencias Básicas, Av. Sn. Pablo Xalpa No. 180, San Martin Xochinahuac, Azcapotzalco, 02128, CDMX, 02200, Mexico
Hernández-Pérez I.:
Universidad Autónoma Metropolitana-A, Departamento de Ciencias Básicas, Av. Sn. Pablo Xalpa No. 180, San Martin Xochinahuac, Azcapotzalco, 02128, CDMX, 02200, Mexico
Garibay-Febles V.:
Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152 Col. San Bartolo Atepehuacan, CDMX, C.P 07730, Mexico
Jaramillo Quintero O.A.:
Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Morelos, Temixco, CP 62580, Mexico
Muñiz J.:
Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Morelos, Temixco, CP 62580, Mexico
Suárez-Parra R.:
Instituto de Energías Renovables, Universidad Nacional Autónoma de México, Priv. Xochicalco s/n, Col. Centro, Morelos, Temixco, CP 62580, Mexico
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