Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram
We study two possible mechanisms of sulfur (S) poisoning of copper (Cu) surfaces: S adsorption and formation of Cu–S compounds. Based on the performed calculations, we predict new Cu–S phase diagram that not only describes the formation of Cu–S compounds but also predicts a dependence of the transit...
| Glavni autori: | , , , , |
|---|---|
| Daljnji autori: | |
| Format: | Journal Article |
| Jezik: | English |
| Izdano: |
2013
|
| Online pristup: | https://hdl.handle.net/10356/96118 http://hdl.handle.net/10220/10812 |
| _version_ | 1826115674404028416 |
|---|---|
| author | Malyi, Oleksandr I. Kulish, Vadym V. Bai, Kewu Wu, Ping Chen, Zhong |
| author2 | School of Materials Science & Engineering |
| author_facet | School of Materials Science & Engineering Malyi, Oleksandr I. Kulish, Vadym V. Bai, Kewu Wu, Ping Chen, Zhong |
| author_sort | Malyi, Oleksandr I. |
| collection | NTU |
| description | We study two possible mechanisms of sulfur (S) poisoning of copper (Cu) surfaces: S adsorption and formation of Cu–S compounds. Based on the performed calculations, we predict new Cu–S phase diagram that not only describes the formation of Cu–S compounds but also predicts a dependence of the transition temperature between clean and contaminated Cu surfaces on partial pressure ratio of H2 and H2S (PH2/PH2SPH2/PH2S). Since conditions under which sulfur sorbs and desorbs at Cu surfaces cannot be predicted directly from the classical thermodynamic database, our study enhances current understanding of Cu–S interaction and mechanisms of S poisoning of Cu-based catalysts. |
| first_indexed | 2024-10-01T03:58:59Z |
| format | Journal Article |
| id | ntu-10356/96118 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T03:58:59Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/961182020-06-01T10:01:47Z Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram Malyi, Oleksandr I. Kulish, Vadym V. Bai, Kewu Wu, Ping Chen, Zhong School of Materials Science & Engineering We study two possible mechanisms of sulfur (S) poisoning of copper (Cu) surfaces: S adsorption and formation of Cu–S compounds. Based on the performed calculations, we predict new Cu–S phase diagram that not only describes the formation of Cu–S compounds but also predicts a dependence of the transition temperature between clean and contaminated Cu surfaces on partial pressure ratio of H2 and H2S (PH2/PH2SPH2/PH2S). Since conditions under which sulfur sorbs and desorbs at Cu surfaces cannot be predicted directly from the classical thermodynamic database, our study enhances current understanding of Cu–S interaction and mechanisms of S poisoning of Cu-based catalysts. 2013-06-27T06:39:30Z 2019-12-06T19:26:03Z 2013-06-27T06:39:30Z 2019-12-06T19:26:03Z 2012 2012 Journal Article Malyi, O. I., Bai, K., Kulish, V. V., Wu, P., & Chen, Z. (2012). Density functional theory study of sulfur tolerance of copper: New copper–sulfur phase diagram. Chemical Physics Letters, 533, 20-24. 0009-2614 https://hdl.handle.net/10356/96118 http://hdl.handle.net/10220/10812 10.1016/j.cplett.2012.02.067 en Chemical physics letters © 2012 Elsevier B.V. |
| spellingShingle | Malyi, Oleksandr I. Kulish, Vadym V. Bai, Kewu Wu, Ping Chen, Zhong Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram |
| title | Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram |
| title_full | Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram |
| title_fullStr | Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram |
| title_full_unstemmed | Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram |
| title_short | Density functional theory study of sulfur tolerance of copper : new copper–sulfur phase diagram |
| title_sort | density functional theory study of sulfur tolerance of copper new copper sulfur phase diagram |
| url | https://hdl.handle.net/10356/96118 http://hdl.handle.net/10220/10812 |
| work_keys_str_mv | AT malyioleksandri densityfunctionaltheorystudyofsulfurtoleranceofcoppernewcoppersulfurphasediagram AT kulishvadymv densityfunctionaltheorystudyofsulfurtoleranceofcoppernewcoppersulfurphasediagram AT baikewu densityfunctionaltheorystudyofsulfurtoleranceofcoppernewcoppersulfurphasediagram AT wuping densityfunctionaltheorystudyofsulfurtoleranceofcoppernewcoppersulfurphasediagram AT chenzhong densityfunctionaltheorystudyofsulfurtoleranceofcoppernewcoppersulfurphasediagram |