The effect of shape and size in the stability of triangular Janus MoSSe quantum dots
Por:
Paez-Ornelas, I, J., Ponce-Perez, R., Fernandez-Escamilla, H. N., Hoat, D. M., Murillo-Bracamontes, E. A., Moreno-Armenta, Maria G., Galvan, Donald H., Guerrero-Sanchez, J.
Publicada:
26 oct 2021
Categoría:
Multidisciplinary
Resumen:
Asymmetric Janus transition metal dichalcogenide MoSSe is a promising
catalytic material due to the intrinsic in-plane dipole of its opposite
faces. The atomic description of the structures observed by experimental
techniques is relevant to tuning and optimizing its surface reaction
processes. Furthermore, the experimentally observed triangular
morphologies in MoSSe suggest that an analysis of the chemical
environment of its edges is vital to understand its reactivity. Here we
analyze the size-shape stability among different triangular
structures-quantum- dots proposed from the ideal S(-1010) and Mo(10-10)
terminations. Our stability analysis evidenced that the S-Se termination
is more stable than Mo; moreover, as the size of the quantum dot
increases, its stability increases as well. Besides, a trend is
observed, with the appearance of elongated Mo-S/Se bonds at symmetric
positions of the edges. Tersoff-Hamann scanning tunneling microscopy
images for both faces of the stablest models are presented.
Electrostatic potential isosurfaces denote that the basal plane on the S
face of both configurations remains the region with more electron
density concentration. These results point toward the differentiated
activity over both faces. Finally, our study denotes the exact atomic
arrangement on the edges of MoSSe quantum dots corresponding with the
formation of S/Se dimers who decorates the edges and their role along
with the faces as catalytic sites.
Filiaciones:
Paez-Ornelas, I, J.:
Centro de Investigación Científica y de Educación Superior de Ensenada, Ensenada Baja California, 22800, Mexico
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
Ponce-Perez, R.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
Fernandez-Escamilla, H. N.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
Hoat, D. M.:
Institute of Theoretical and Applied Research, Duy Tan University, Hanoi, 100000, Viet Nam
Faculty of Natural Sciences, Duy Tan University, Da Nang, 550000, Viet Nam
Murillo-Bracamontes, E. A.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
Moreno-Armenta, Maria G.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
Galvan, Donald H.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
Guerrero-Sanchez, J.:
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada Baja California, 22800, Mexico
gold, Green Published, Gold, Green
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