Comprehensive Phase Diagrams of MoS 2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

Andrew S. Rosen; Justin M. Notestein; Randall Q. Snurr

doi:10.1021/acs.jpcc.8b02524

Comprehensive Phase Diagrams of MoS ₂ Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

Andrew S. Rosen, Justin M. Notestein, Randall Q. Snurr

Inorganometallic Catalyst Design Center

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Original language	English (US)
Pages (from-to)	15318-15329
Number of pages	12
Journal	Journal of Physical Chemistry C
Volume	122
Issue number	27
DOIs	https://doi.org/10.1021/acs.jpcc.8b02524
State	Published - 2018

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10.1021/acs.jpcc.8b02524

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L., Cramer, C., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.
U.S. DEPARTMENT OF ENERGY (USDOE)
8/1/14 → 7/31/18
Project: Research project

Cite this

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title = "Comprehensive Phase Diagrams of MoS 2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations",

author = "Rosen, {Andrew S.} and Notestein, {Justin M.} and Snurr, {Randall Q.}",

year = "2018",

doi = "10.1021/acs.jpcc.8b02524",

language = "English (US)",

volume = "122",

pages = "15318--15329",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

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T1 - Comprehensive Phase Diagrams of MoS 2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

AU - Rosen, Andrew S.

AU - Notestein, Justin M.

AU - Snurr, Randall Q.

PY - 2018

Y1 - 2018

U2 - 10.1021/acs.jpcc.8b02524

DO - 10.1021/acs.jpcc.8b02524

M3 - Article

SN - 1932-7447

VL - 122

SP - 15318

EP - 15329

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 27

ER -

Comprehensive Phase Diagrams of MoS 2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

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Projects

Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

Cite this

Comprehensive Phase Diagrams of MoS ₂ Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations