Volume 235, 2022

The influence of iodide on the solution-phase growth of Cu microplates: a multi-scale theoretical analysis from first principles

Abstract

We use first-principles density functional theory (DFT) to quantify the role of iodide in the solution-phase growth of Cu microplates. Our calculations show that a Cu adatom binds more strongly to hcp hollow sites than fcc hollow sites on iodine-covered Cu(111) – the basal facet of two-dimensional (2D) Cu plates. This feature promotes the formation of stacking faults during seed and plate which, in turn, promotes 2D growth. We also found that iodine adsorption leads to strong Cu atom binding and prohibitively slow diffusion of Cu atoms on Cu(100) – a feature that promotes Cu atom accumulation on the {100} site facets of a growing 2D plate. Incorporating these insights into analog experiments, in which we initiated the growth of Cu plates from small seeds consisting of magnetic spheres, we confirmed that two or more stacking faults are required for lateral plate growth, consistent with prior studies. Moreover, plates can take on a variety of shapes during growth: from triangular and truncated triangular to round and hexagonal – consistent with experiment. Using absorbing Markov chain calculations, we assessed the propensity for 2D vs. 3D kinetic growth of the plates. At experimental temperatures, we predict plates can grow to achieve lateral dimensions in the 1–10 micron range, as observed in experiments.

Graphical abstract: The influence of iodide on the solution-phase growth of Cu microplates: a multi-scale theoretical analysis from first principles

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
21 نومبر 2021
Accepted
14 دسمبر 2021
First published
14 دسمبر 2021

Faraday Discuss., 2022,235, 273-288

Author version available

The influence of iodide on the solution-phase growth of Cu microplates: a multi-scale theoretical analysis from first principles

J. Kim and K. A. Fichthorn, Faraday Discuss., 2022, 235, 273 DOI: 10.1039/D1FD00091H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements