Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

Journal Article · Tue Feb 06 00:00:00 EST 2018 · ACS Central Science

DOI:https://doi.org/10.1021/acscentsci.7b00555· OSTI ID:1419698

Witman, Matthew  ^[1]; Ling, Sanliang  ^[2]; Boyd, Peter  ^[3]; Barthel, Senja  ^[3]; Haranczyk, Maciej  ^[4]; Slater, Ben ^[2]; Smit, Berend  ^[5]

---

1. Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, United States
2. Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
3. Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
4. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, IMDEA Materials Institute, Calle Eric Kandel 2, 28906 Getafe, Madrid, Spain
5. Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, United States, Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland

Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. While in silico design approaches have made a large impact in the study of 3D crystals, algorithms designed to discover atomically thin 2D materials from their parent 3D materials are by comparison more sparse. We hypothesize that determining how to cut a 3D material in half (i.e., which Miller surface is formed) by severing a minimal number of bonds or a minimal amount of total bond energy per unit area can yield insight into preferred crystal faces. We answer this question by implementing a graph theory technique to mathematically formalize the enumeration of minimum cut surfaces of crystals. While the algorithm is generally applicable to different classes of materials, we focus on zeolitic materials due to their diverse structural topology and because 2D zeolites have promising catalytic and separation performance compared to their 3D counterparts. We report here a simple descriptor based only on structural information that predicts whether a zeolite is likely to be synthesizable in the 2D form and correctly identifies the expressed surface in known layered 2D zeolites. The discovery of this descriptor allows us to highlight other zeolites that may also be synthesized in the 2D form that have not been experimentally realized yet. Finally, our method is general since the mathematical formalism can be applied to find the minimum cut surfaces of other crystallographic materials such as metal–organic frameworks, covalent-organic frameworks, zeolitic-imidazolate frameworks, metal oxides, etc.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: SC0001015; FG02-12ER16362P; AC02-05CH11231
• OSTI ID: 1419698
• Alternate ID(s): OSTI ID: 1433122; OSTI ID: 1508749
• Journal Information: ACS Central Science, Journal Name: ACS Central Science Vol. 4 Journal Issue: 2; ISSN 2374-7943
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE