Activated basal planes of WS2 by intrinsic defects as catalysts for the electrocatalytic nitrogen reduction reaction
| العنوان: | Activated basal planes of WS2 by intrinsic defects as catalysts for the electrocatalytic nitrogen reduction reaction |
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| المؤلفون: | Xing-You Lang, Wang Gao, Qing Jiang, Yaru Wang, Yongfu Zhu, Zhiwen Chen, Xue Yao |
| المصدر: | Journal of Materials Chemistry A. 7:25961-25968 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Materials science, Renewable Energy, Sustainability and the Environment, Heteroatom, 02 engineering and technology, General Chemistry, 021001 nanoscience & nanotechnology, Redox, Catalysis, Crystallography, Transition metal, Vacancy defect, Atom, Reversible hydrogen electrode, General Materials Science, Density functional theory, 0210 nano-technology |
| الوصف: | The ever-increasing demand for ammonia requires more advanced atomic catalysts with high-activity and high-loading active sites for the electrocatalytic nitrogen reduction reaction (NRR). Owing to the “accept and backdonate mechanism”, transition metal (TM) atoms are the preferred active sites. However, because of the fast self-nucleation of TM heteroatoms, the loading of active TM heteroatoms is relatively low. Thus, the research on intrinsic TM active sites is significant. Herein, using density functional theory calculations, intrinsic defects in the basal plane of WS2, including vacancy defects and antisite defects, were created with high-loading TM active sites for boosting NRR. As expected, antisite WS with one W atom replacing one S atom could catalyze NRR with a low potential of −0.24 V versus a reversible hydrogen electrode. |
| تدمد: | 2050-7496 2050-7488 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::3d650d53bbfa01308bca300d5776943aTest https://doi.org/10.1039/c9ta10050dTest |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi...........3d650d53bbfa01308bca300d5776943a |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20507496 20507488 |
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