Ab initio study of the adsorption and dissociation of NO2 on pristine and Cu decorated ZnO(0001)-3?×?3
Por:
Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Avila-Alvarado, Yuliana, Guerrero-Sanchez, J., Romero de la Cruz, Maria Teresa, Hernandez Cocoletzi, Gregorio
Publicada:
1 ene 2020
Resumen:
Due to the importance of reducing environmental pollution, especially NO2, we have studied the adsorption of this contaminant to eliminate it from the atmosphere. We perform ab initio calculations of the NO2 adsorption on pristine and copper decorated zinc oxide (0001)-3 × 3 surface. Several high symmetry sites have been tested of the NO2 molecule adsorption. The structural and electronic properties of the most stable configurations are reported. The adsorption energies values show that the molecule is chemisorbed. The minimum energy pathways (MEP), to study the NO2 dissociation process, were calculated by the climbing image nudged elastic band (CI-NEB) method. The activation energy of the first stage NO2 dissociation on pristine ZnO surface is 0.14 eV, 1.83 eV lower than the 1.97 eV on the Cu decorated system. On the other hand, for the second dissociation process, the activation energy when Cu is present has a value of 1.16 eV which is 0.8 eV lower than the 1.96 eV needed on the pristine surface. Our results suggest that NO2 adsorption and first dissociation is possible on pristine ZnO(0001), but copper decoration allows a second dissociation stage providing a possible mechanism of the NO2 transformation into harmless substances. © 2019 Elsevier B.V.
Filiaciones:
Camarillo-Salazar, Erika:
Universidad Autónoma de Coahuila, Facultad de Ciencias Químicas, Boulevard Venustiano Carranza e Ing. José Cárdenas, Saltillo, Coahuila 25280, Mexico
Univ Autonoma Coahuila, Fac Ciencias Quim, Blvd Venustiano Carranza & Ing Jose Czardenas, Saltillo 25280, Coahuila, Mexico
Garcia-Diaz, Reyes:
Cátedra CONACyT, Universidad Autónoma de Coahuila, Facultad de Ciencias Físico Matemáticas, Unidad Camporredondo, Edif. A, Saltillo, Coahuila 25000, Mexico
Universidad Autónoma de Coahuila, Facultad de Ciencias Físico Matemáticas, Unidad Camporredondo, edif. A, Saltillo, Coahuila 25000, Mexico
Univ Autonoma Coahuila, Catedra CONACyT, Fac Ciencias Fis Matemat, Unidad Camporredondo, Edif A, Saltillo 25000, Coahuila, Mexico
Avila-Alvarado, Yuliana:
Universidad Autónoma de Coahuila, Facultad de Sistemas, Carretera a México Km 13, Arteaga, Saltillo, Coahuila 25350, Mexico
Univ Autonoma Coahuila, Fac Sistemas, Carretera Mexico Km 13, Saltillo 25350, Coahuila, Mexico
Guerrero-Sanchez, J.:
Universidad Nacional Autónoma de México, Centro de Nanociencias y Nanotecnología, Apartado 5 Postal 14, Ensenada, Baja California 22800, Mexico
Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Apartado 5 Postal 14, Ensenada 22800, Baja California, Mexico
Romero de la Cruz, Maria Teresa:
Universidad Autónoma de Coahuila, Facultad de Ciencias Físico Matemáticas, Unidad Camporredondo, edif. A, Saltillo, Coahuila 25000, Mexico
Univ Autonoma Coahuila, Fac Ciencias Fis Matemat, Unidad Camporredondo, Edif A, Saltillo 25000, Coahuila, Mexico
Hernandez Cocoletzi, Gregorio:
Benemérita Universidad Autónoma de Puebla, Instituto de Física “Ing. Luis Rivera Terrazas”, Apartado Postal J-48, Puebla, Puebla 72570, Mexico
Benemerita Univ Autonoma Puebla, Inst Fis Ing Luis Rivera Terrazas, Apartado Postal J-48, Puebla 72570, Puebla, Mexico
|