Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application
Abstract
Abstract Transition metal dichalcogenide (TMDCs) alloys could have a wide range of physical and chemical properties, ranging from charge density waves to superconductivity and electrochemical activities. While many exciting behaviors of unary TMDCs have been demonstrated, the vast compositional space of TMDC alloys has remained largely unexplored due to the lack of understanding regarding their stability when accommodating different cations or chalcogens in a single‐phase. Here, a theory‐guided synthesis approach is reported to achieve unexplored quasi‐binary TMDC alloys through computationally predicted stability maps. Equilibrium temperature–composition phase diagrams using first‐principles calculations are generated to identify the stability of 25 quasi‐binary TMDC alloys, including some involving non‐isovalent cations and are verified experimentally through the synthesis of a subset of 12 predicted alloys using a scalable chemical vapor transport method. It is demonstrated that the synthesized alloys can be exfoliated into 2D structures, and some of them exhibit: i) outstanding thermal stability tested up to 1230 K, ii) exceptionally high electrochemical activity for the CO 2 reduction reaction in a kinetically limited regime with near zero overpotential for CO formation, iii) excellent energy efficiency in a high rate Li–air battery, and iv) high break‐down current density for interconnect applications. This framework can bemore »
- Authors:
-
[1];
[1];
- Department of Mechanical and Industrial Engineering University of Illinois Chicago IL 60607 USA
- Department of Physics Washington University St. Louis MO 63130 USA
- Department of Physics University of Illinois Chicago IL 60607 USA
- Department of Chemistry University of Illinois at Chicago Chicago IL 60607 USA
- Materials Science Division Argonne National Laboratory Argonne IL 60439 USA
- Department of Mechanical Engineering and Material Science Washington University St. Louis MO 63130 USA
- Department of Mechanical Engineering and Material Science Washington University St. Louis MO 63130 USA, Institute of Materials Science and Engineering Washington University St. Louis MO 63130 USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1630670
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Advanced Materials
- Additional Journal Information:
- Journal Name: Advanced Materials Journal Volume: 32 Journal Issue: 26; Journal ID: ISSN 0935-9648
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Hemmat, Zahra, Cavin, John, Ahmadiparidari, Alireza, Ruckel, Alexander, Rastegar, Sina, Misal, Saurabh N., Majidi, Leily, Kumar, Khagesh, Wang, Shuxi, Guo, Jinglong, Dawood, Radwa, Lagunas, Francisco, Parajuli, Prakash, Ngo, Anh Tuan, Curtiss, Larry A., Cho, Sung Beom, Cabana, Jordi, Klie, Robert F., Mishra, Rohan, and Salehi‐Khojin, Amin. Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application. Germany: N. p., 2020.
Web. doi:10.1002/adma.201907041.
Hemmat, Zahra, Cavin, John, Ahmadiparidari, Alireza, Ruckel, Alexander, Rastegar, Sina, Misal, Saurabh N., Majidi, Leily, Kumar, Khagesh, Wang, Shuxi, Guo, Jinglong, Dawood, Radwa, Lagunas, Francisco, Parajuli, Prakash, Ngo, Anh Tuan, Curtiss, Larry A., Cho, Sung Beom, Cabana, Jordi, Klie, Robert F., Mishra, Rohan, & Salehi‐Khojin, Amin. Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application. Germany. https://doi.org/10.1002/adma.201907041
Hemmat, Zahra, Cavin, John, Ahmadiparidari, Alireza, Ruckel, Alexander, Rastegar, Sina, Misal, Saurabh N., Majidi, Leily, Kumar, Khagesh, Wang, Shuxi, Guo, Jinglong, Dawood, Radwa, Lagunas, Francisco, Parajuli, Prakash, Ngo, Anh Tuan, Curtiss, Larry A., Cho, Sung Beom, Cabana, Jordi, Klie, Robert F., Mishra, Rohan, and Salehi‐Khojin, Amin. Mon .
"Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application". Germany. https://doi.org/10.1002/adma.201907041.
@article{osti_1630670,
title = {Quasi‐Binary Transition Metal Dichalcogenide Alloys: Thermodynamic Stability Prediction, Scalable Synthesis, and Application},
author = {Hemmat, Zahra and Cavin, John and Ahmadiparidari, Alireza and Ruckel, Alexander and Rastegar, Sina and Misal, Saurabh N. and Majidi, Leily and Kumar, Khagesh and Wang, Shuxi and Guo, Jinglong and Dawood, Radwa and Lagunas, Francisco and Parajuli, Prakash and Ngo, Anh Tuan and Curtiss, Larry A. and Cho, Sung Beom and Cabana, Jordi and Klie, Robert F. and Mishra, Rohan and Salehi‐Khojin, Amin},
abstractNote = {Abstract Transition metal dichalcogenide (TMDCs) alloys could have a wide range of physical and chemical properties, ranging from charge density waves to superconductivity and electrochemical activities. While many exciting behaviors of unary TMDCs have been demonstrated, the vast compositional space of TMDC alloys has remained largely unexplored due to the lack of understanding regarding their stability when accommodating different cations or chalcogens in a single‐phase. Here, a theory‐guided synthesis approach is reported to achieve unexplored quasi‐binary TMDC alloys through computationally predicted stability maps. Equilibrium temperature–composition phase diagrams using first‐principles calculations are generated to identify the stability of 25 quasi‐binary TMDC alloys, including some involving non‐isovalent cations and are verified experimentally through the synthesis of a subset of 12 predicted alloys using a scalable chemical vapor transport method. It is demonstrated that the synthesized alloys can be exfoliated into 2D structures, and some of them exhibit: i) outstanding thermal stability tested up to 1230 K, ii) exceptionally high electrochemical activity for the CO 2 reduction reaction in a kinetically limited regime with near zero overpotential for CO formation, iii) excellent energy efficiency in a high rate Li–air battery, and iv) high break‐down current density for interconnect applications. This framework can be extended to accelerate the discovery of other TMDC alloys for various applications.},
doi = {10.1002/adma.201907041},
journal = {Advanced Materials},
number = 26,
volume = 32,
place = {Germany},
year = {Mon May 25 00:00:00 EDT 2020},
month = {Mon May 25 00:00:00 EDT 2020}
}
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