AB Initio Calculations of CUN@Graphene (0001) Nanostructures for Electrocatalytic Applications
By: S. Piskunov, Y. F. Zhukovskii, M. N. Sokolov and J. Kleperis
References
- 1. Kuhl, K. P., Cave, E. R., Abram, D. N., & Jaramillo, T. F. (2012). New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces. Energy Environ. Sci., 5, 7050–7059.
- 2. Zhang, Y.-J., Sethuraman, V., Michalsky, R., & Pereson, A. A. (2014). Competition between CO reduction and H evolution on transition-metal electrocatalysts. ACS Catal., 4, 3742–3748.
- 3. Reske, R., Mistry, H., Behafarid, F., Cuenya, B. R., Strasser, P. (2014). Particle size effects in the catalytic electroreduction of CO on Cu nanoparticles. J. Am. Chem. Soc., 136, 6978–6986.
- 4. Zhu, W. Zhang, Y.-J., Zhang, H., Lv, H., Li, Q., Michalsky, R., Peterson, A. A., & Sun, S. (2014). Active and selective conversion of CO2 to CO on ultrathin Au nanowires. J. Am. Chem. Soc., 136, 16132–16135.
- 5. Mistry, H., Varela, A. S., Kuehl, S., Strasser, P., & Cuenya, B. R. (2016). Nanostructured electrocatalysts with tunable activity and selectivity. Nat. Rev. Mater., 1, 16009.
- 6. Ren, D., Deng, Y., Handoko, A. D., Chen, C. S., Malkhandi, S., & Yeo, B. S. (2015). Selective electrochemical reduction of carbon dioxide to ethylene and ethanol on copper (I) oxide catalysts. ACS Catal., 5, 2814–2821.
- 7. Mistry, H., Varela A. S., Bonifacio C. S., Zegkinoglou,I., Sinev, I., Choi, Y.-W., … Cuenya, B. R. (2016). Highly selective plasma-activated copper catalysts for carbon dioxide reduction to ethylene. Nat. Commun., 7, 12123.
- 8. Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car., R., Cavazzoni, C., … Wentzcovitch, M. (2017). QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matt., 29, 465901.
- 9. Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Phys. Rev. Lett., 77, 3865–3868.
- 10. Kresse, G. J., & Jouber, D. (1999). From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 59, 1758–1775.
- 11. Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Phys. Rev. B, 13, 5188–5192.
- 12. Otani, M., & Sugino, O. (2006). First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach. Phys. Rev. B, 73, 115407.
Language: English
Page range: 30 - 34
Published on: Jan 25, 2019
Published by: Institute of Physical Energetics
In partnership with: Paradigm Publishing Services
Publication frequency: 6 issues per year
Keywords:
Related subjects:
© 2019 S. Piskunov, Y. F. Zhukovskii, M. N. Sokolov, J. Kleperis, published by Institute of Physical Energetics
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.