Nucleation of metastable aragonite CaCO3 in seawater

Proceedings of the National Academy of Sciences of the United States of America
Wenhao SunGerbrand Ceder

Abstract

Predicting the conditions in which a compound adopts a metastable structure when it crystallizes out of solution is an unsolved and fundamental problem in materials synthesis, and one which, if understood and harnessed, could enable the rational design of synthesis pathways toward or away from metastable structures. Crystallization of metastable phases is particularly accessible via low-temperature solution-based routes, such as chimie douce and hydrothermal synthesis, but although the chemistry of the solution plays a crucial role in governing which polymorph forms, how it does so is poorly understood. Here, we demonstrate an ab initio technique to quantify thermodynamic parameters of surfaces and bulks in equilibrium with an aqueous environment, enabling the calculation of nucleation barriers of competing polymorphs as a function of solution chemistry, thereby predicting the solution conditions governing polymorph selection. We apply this approach to resolve the long-standing "calcite-aragonite problem"--the observation that calcium carbonate precipitates as the metastable aragonite polymorph in marine environments, rather than the stable phase calcite--which is of tremendous relevance to biomineralization, carbon sequestrati...Continue Reading

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Citations

Oct 21, 2015·The Journal of Physical Chemistry. B·Geoffrey G Poon, Baron Peters
Sep 14, 2016·Scientific Data·Richard TranShyue Ping Ong
Feb 1, 2017·Journal of the American Chemical Society·Daniil A KitchaevGerbrand Ceder
Sep 10, 2015·Chemical Communications : Chem Comm·Gregor KieslichAnthony K Cheetham
Aug 8, 2018·Faraday Discussions·David P McMahonGraeme M Day
Feb 1, 2017·Science Advances·Wenhao SunGerbrand Ceder
Dec 15, 2016·Nature Communications·Daniil A Kitchaev, Gerbrand Ceder
Jun 3, 2020·Chemical Communications : Chem Comm·Chieh TsaoJerry Chun Chung Chan
Jun 7, 2017·Chemical Communications : Chem Comm·F C DonnellyY K Gun'ko
Dec 27, 2016·Frontiers in Microbiology·John T Lisle, Lisa L Robbins
Aug 5, 2018·Proceedings of the National Academy of Sciences of the United States of America·Yifei Xu, Nico A J M Sommerdijk
Dec 14, 2018·Science Advances·Péter NémethChristoph Spötl
Feb 6, 2020·Proceedings of the National Academy of Sciences of the United States of America·Zhaoming LiuJames J De Yoreo
Sep 26, 2020·Proceedings of the National Academy of Sciences of the United States of America·Katja T C A PeijnenburgFerdinand Marlétaz
Dec 25, 2019·ZooKeys·Deborah Wall-PalmerKatja T C A Peijnenburg
Dec 16, 2018·Nature Communications·Thomas M DeCarlo
Dec 8, 2019·Journal of Structural Biology·Ra'anan LaipnikTali Mass
Feb 27, 2018·Progress in Oceanography·Deborah Wall-PalmerKatja T C A Peijnenburg
Jul 28, 2021·Environmental Science & Technology·Yaguang ZhuYoung-Shin Jun
Nov 14, 2018·Journal of the American Chemical Society·Xuetian MaHailong Chen
Aug 13, 2015·The Journal of Physical Chemistry Letters·Nagore Ortiz-VitorianoYang Shao-Horn
Sep 3, 2021·Journal of Structural Biology·Paula Ramos-SilvaKatja T C A Peijnenburg

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