DataVXACS Materials LettersPaper
journal article·2025-07-07

Dynamic Reconfiguration and Induced Symmetry Switching in Iron Carbide Surface by Adsorbed Hydrogen

He Wang, Daniel García Rodríguez, Pengju Ren, Xiu-e Li, Xin Yu, Jian Xu, Xiao-Dong Wen, Yong Yang, Yong-Wang Li, J. W. Hans Niemantsverdriet, C. J. Weststrate, Richard Gubo

ACS Materials Letters· Volume 7· Issue 7
Publisher page
Source abstract

Abstract

Adsorbate-induced surface reconstruction and symmetry switching critically impact reaction dynamics and surface reactivity. We show that hydrogen adsorption on the Fe 2 C(100) surface drives a reversible transformation from p4g(2 × 2) to c(2 × 2), triggered by the conversion of carbon from sp 2 to sp 3 hybridization and consequent reduction in electron delocalization. Annealing to 298 K restores the p4g(2 × 2) structure as hydrogen desorbs, underscoring adsorbate-controlled reversibility. Systematic analysis elucidates the underlying mechanism governing this dynamic surface modification.
Source: openalex_inverted_index · Quality: baseline

Research context

Materials processing

OpenAlex topics: Hydrogen Storage and Materials · Advanced Chemical Physics Studies · Chemical and Physical Properties of Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Coal Conversion, Institute of Coal Chemistry

Chinese Academy of Sciences

Syngaschem, Valeriaanlaan 16, 5672 XD Nuenen, The Netherlands

Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, 5612 AJ Eindhoven, The Netherlands

SynCat@Beijing, Synfuels China Technology Co. Ltd., Leyuan South Street II, No. 1, Huairou District, 101407 Beijing, China

National Energy Center for Coal to Liquids

Synfuels China Co., Ltd.

Funding

National Key Research and Development Program of China · National Science Fund for Distinguished Young Scholars · National Natural Science Foundation of China · Chinese Academy of Sciences · Shanxi Province Foundation

References (43)

Show source-provided references
1. 10.1103/PhysRevLett.87.08610310.1103/PhysRevLett.87.086103 ↗
2. 10.1103/PhysRevLett.95.13610210.1103/PhysRevLett.95.136102 ↗
3. 10.1103/PhysRevLett.116.05680210.1103/PhysRevLett.116.056802 ↗
4. 10.1126/science.adm744210.1126/science.adm7442 ↗
5. 10.1016/S0039-6028(00)00117-510.1016/S0039-6028(00)00117-5 ↗
6. 10.1021/acscatal.4c0359610.1021/acscatal.4c03596 ↗
7. 10.1021/acsnano.4c1802510.1021/acsnano.4c18025 ↗
8. 10.1103/PhysRevB.51.530610.1103/PhysRevB.51.5306 ↗
9. 10.1002/9783527680573.ch3610.1002/9783527680573.ch36 ↗
10. 10.1021/jacs.2c0618810.1021/jacs.2c06188 ↗
11. 10.1021/acs.jpclett.3c0320210.1021/acs.jpclett.3c03202 ↗
12. 10.1002/anie.20150104910.1002/anie.201501049 ↗
13. 10.1021/acs.chemmater.7b0313810.1021/acs.chemmater.7b03138 ↗
14. 10.1021/acs.jpcc.6b0761210.1021/acs.jpcc.6b07612 ↗
15. 10.1016/j.apsusc.2023.15724510.1016/j.apsusc.2023.157245 ↗
16. 10.1016/j.apsusc.2022.15268410.1016/j.apsusc.2022.152684 ↗
17. 10.1039/C5CP07465G10.1039/C5CP07465G ↗
18. 10.1002/chem.20180171510.1002/chem.201801715 ↗
19. 10.1007/s12274-011-0192-z10.1007/s12274-011-0192-z ↗
20. 10.1088/0953-8984/1/SB/02710.1088/0953-8984/1/SB/027 ↗
21. 10.1016/0039-6028(89)90691-210.1016/0039-6028(89)90691-2 ↗
22. 10.1016/0378-5963(78)90004-110.1016/0378-5963(78)90004-1 ↗
23. 10.1016/0039-6028(90)90516-B10.1016/0039-6028(90)90516-B ↗
24. 10.1016/0039-6028(93)90930-I10.1016/0039-6028(93)90930-I ↗
25. 10.1016/0378-5963(78)90008-910.1016/0378-5963(78)90008-9 ↗
26. 10.1021/acs.jpcc.2c0809210.1021/acs.jpcc.2c08092 ↗
27. 10.1016/0039-6028(89)90081-210.1016/0039-6028(89)90081-2 ↗
28. 10.1016/0039-6028(92)90195-C10.1016/0039-6028(92)90195-C ↗
29. 10.1016/0039-6028(93)91472-210.1016/0039-6028(93)91472-2 ↗
30. 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
31. 10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
32. 10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
33. 10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
34. 10.1103/PhysRevB.50.1795310.1103/PhysRevB.50.17953 ↗
35. 10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
36. 10.1103/PhysRevB.40.361610.1103/PhysRevB.40.3616 ↗
37. 10.1063/1.132967210.1063/1.1329672 ↗
38. 10.1107/S002188980801201610.1107/S0021889808012016 ↗
39. VASPMO; SourceForge. https://sourceforge.net/projects/vaspmo (accessed January 29, 2025).
40. 10.1021/acs.jpcc.0c0512910.1021/acs.jpcc.0c05129 ↗
41. 10.1002/jcc.2342410.1002/jcc.23424 ↗
42. 10.1021/jp202489s10.1021/jp202489s ↗
43. 10.1021/j100135a01410.1021/j100135a014 ↗