An approach to surface electron density-sensing property correlation in non-stoichiometric boron carbide

Nirman Chakraborty, Swastik Mondal*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The key to most surface phenomena lies in the surface electron density. Particularly, it is the electron density distribution over the surface that primarily controls the overall interaction of the material with the external environment, say in processes like heterogeneous catalysis. Hence, a precise understanding of surface electron density is essential to understand and design improved surface active materials for catalysis and sensing. Surface structure has been determined primarily using surface sensitive techniques like high-energy surface x-ray diffraction (XRD), the crystal truncation rod scattering method, low-energy electron diffraction, scanning transmission electron microscopy, and grazing incidence small angle x-ray scattering. In this work, using aspherical electron density models of crystal structures in different molecular and extended solids, we show a convenient and complementary way of determining high-resolution experimental surface electron density distribution from conventional bulk x-ray diffraction data. The usefulness of our method has been validated by the surface functionality of boron carbide. While certain surfaces in boron carbide show the presence of substantial electron deficient centers, they are absent in others. Based on that, a new surface property of boron carbide has been inferred and has also been validated by chemiresistive gas sensing experiments.

Original languageEnglish
Article number045106
JournalAIP Advances
Volume14
Issue number4
DOIs
Publication statusPublished - 1 Apr 2024
Externally publishedYes

Bibliographical note

The authors acknowledge Professor Wolfgang Scherer, University of Augsburg, Germany, for the bulk electron density model of CaSi and the Center for Research in Nanoscience and Nanotechnology, University of Calcutta, for the TEM facility. The authors acknowledge Sander van Smaalen, University of Bayreuth, Germany, for the discussions. N. Chakraborty would like to acknowledge DST, Government of India, for the INSPIRE fellowship (Grant No. IF170810). S. Mondal would like to acknowledge financial support from the SERB Core Research Grant, Government of India (Grant No. CRG/2019/004588).

Publisher Copyright:
© 2024 Author(s).

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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