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Spectroscopic and Quantum Chemical Computational Studies of Silica Nanocrystals Extracted from Rice Straw

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Abstract

Silica nanoparticles are of substantial interest because of having exclusive potential to be canvassed in vast applications. A number of reports are available in literature which depicts the synthesis/extraction of amorphous silica in micro or macro sized dimensions by using harsh chemicals at high temperature conditions. To our knowledge, no research work has been reported so far for preparation of cristobalite silica nanoparticles using non-biodegradable agriculture waste, i.e., rice straw at ambient conditions. Therefore, the present work is focused on the extraction of cristobalite form of silica using rice straw, which may lead to natural degradation of rice straw in environment. The synthesized product has been successfully characterized using spectroscopic techniques, like XRD, EDS, FESEM, FT-IR, DLS and UV-vis spectroscopy. Attempt has been made to explore the theoretical basis of silica nanoparticles by considering quantum chemical nanocluster, i.e., Si8O16 within the framework of Hartree-Fock and Density functional theory. Computational studies have been carried out to explain the behavior of silica nanoparticles in detail by means of important thermodynamic parameters, global reactivity descriptors, electrostatic potential mapping, etc.

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Manuscript contains original work, which is conducted in our laboratory and latter on compared with literature. Supplementary material and data has also been attached.

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Acknowledgments

The authors are thankful to UGC for awarding National Fellowship for OBC Candidate (student id- 201819-NFO-2018-19-OBC-PUN-78836) to Miss Gagandeep Kaur.

Funding

Not applicable. Only fellowship is provided to Gagandeep Kaur under UGC-National Fellowship for OBC candidate scheme.

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Authors and Affiliations

  1. Department of Chemistry, Punjabi University, Patiala, Punjab, -147002, India

    Harpreet Kaur & Gagandeep Kaur

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  1. Harpreet Kaur
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Experiment devised by Dr. Harpreet Kaur.

Experiment performed by Gagandeep Kaur.

Results and discussion compiled by Gagandeep Kaur.

Research paper is edited by Dr. Harpreet Kaur.

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Correspondence to Harpreet Kaur.

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Kaur, H., Kaur, G. Spectroscopic and Quantum Chemical Computational Studies of Silica Nanocrystals Extracted from Rice Straw. Silicon 14, 6803–6816 (2022). https://doi.org/10.1007/s12633-021-01450-4

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