Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study
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comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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Title
Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles StudyAuthor (s)
Date
2020-06-01Publisher
American Chemical SocietyISSN
0020-1669Bibliographic citation
TELLO, Ana CM, et al. Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study. Inorganic Chemistry, 2020.Type
info:eu-repo/semantics/articlePublisher version
https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c00181Version
info:eu-repo/semantics/acceptedVersionSubject
Abstract
Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of bismuth phosphate (BiPO4). ... [+]
Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of bismuth phosphate (BiPO4). Herein, we demonstrate how microwave irradiation induces the transformation of a hexagonal phase to a monoclinic phase in a short period of time and, thus, the photocatalytic performance of BiPO4. To complement and rationalize the experimental results, first-principles calculations have been performed within the framework of density functional theory. This was aimed at obtaining the geometric, energetic, and structural parameters as well as vibrational frequencies; further, the electronic properties (band structure diagram and density of states) of the bulk and corresponding surfaces of both the hexagonal and monoclinic phases of BiPO4 were also acquired. A detailed characterization of the low vibrational modes of both the hexagonal and monoclinic polymorphs is key to explaining the irreversible phase transformation from hexagonal to monoclinic. On the basis of the calculated values of the surface energies, a map of the available morphologies of both phases was obtained by using Wulff construction and compared to the observed scanning electron microscopy images. The BiPO4 crystals obtained after 16–32 min of microwave irradiation provided excellent photodegradation of Rhodamine B under visible-light irradiation. This enhancement was found to be related to the surface energy and the types of clusters formed on the exposed surfaces of the morphology. These findings provide details of the hexagonal-to-monoclinic phase transition in BiPO4 during microwave irradiation; further, the results will assist in the design of electronic devices with higher efficiency and reliability. [-]
Is part of
Inorg. Chem. 2020, 59, 11, 7453–7468Investigation project
(Grant 2013/ ̃ 07296-2), q (Grant 166281/2017-4), t UJIB2016-25, PrometeoII/ 2014/022, ACOMP/2014/270,ACOMP/2015/1202, (Spain; Project CTQ2015-65207-P), (Spain; Project PGC2018-094417-B-I00)Rights
Copyright © 2020 American Chemical Society
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