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A first-principles study on strain engineering of monolayer stanene for enhanced catalysis of CO2 reduction.
Yang, Jing; Johnson Goh, Kuan Eng; Yu, Zhi Gen; Wong, Rui En; Zhang, Yong-Wei.
Afiliación
  • Yang J; Institute of High Performance Computing, A∗STAR, Singapore. Electronic address: yang_jing@ihpc.a-star.edu.sg.
  • Johnson Goh KE; Institute of Materials Research and Engineering, A∗STAR, Singapore; Department of Physics, National University of Singapore, Singapore.
  • Yu ZG; Institute of High Performance Computing, A∗STAR, Singapore.
  • Wong RE; Department of Materials Science and Engineering, National University of Singapore, Singapore.
  • Zhang YW; Institute of High Performance Computing, A∗STAR, Singapore.
Chemosphere ; 268: 129317, 2021 Apr.
Article en En | MEDLINE | ID: mdl-33360000
Using first-principles calculations, we investigated the changes in the lattice structure, electronic structures and catalytic performance for CO2 reduction reaction (CO2RR) of stanene under applied strain. Our calculations showed that the initial buckled honeycomb structure of free-standing stanene becomes increasingly flat upon the increase of tensile strain. Stanene remains its gapless semiconductor characteristic within the strain range of -2% and 2%, beyond which a semiconductor-to-metal transition occurs. Under strain, the adsorption of CO is weakened, which can facilitate the desorption of product CO, enabling a strained stanene to be a better catalyst for CO2RR to CO than strain-free stanene. In particular, the stanene with 4% strain may give rise to the best performance because of the weakest CO adsorption (Eadsorp= -0.15 eV). The adsorption of intermediate product COOH on stanene is tunable with strain. We also evaluated the overall catalytic performance of the strained stanene based on the adsorption of CO and COOH and the selectivity against HER. If the reduction of COOH is governed by adsorption of the intermediate, a 10% strain may give a stronger COOH adsorption, weaker CO adsorption and better selectivity against HER, leading to an enhanced catalytic performance for CO2RR to CO. On the other hand, if the reduction of COOH is governed by desorption, a tensile strain higher than 4% may result in an enhanced catalytic performance. Our study here suggests that strain-tuned stanene might serve as an optimal electrocatalyst for CO2RR to CO with a high activity and selectivity.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Dióxido de Carbono / Ingeniería Límite: Animals Idioma: En Revista: Chemosphere Año: 2021 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Dióxido de Carbono / Ingeniería Límite: Animals Idioma: En Revista: Chemosphere Año: 2021 Tipo del documento: Article Pais de publicación: Reino Unido