First principles investigation of hydrogen adsorption and dissociation on Fe doped α-Al2O3 (0001) surface
Source abstract
Abstract
Abstract Energies and geometric structures of H2 molecule adsorption and dissociation on Fe doped α-Al2O3 (0001) surface have been investigated by the first-principles calculation since Fe is a common impurity in Al2O3 tritium permeation barrier. It’s found that Fe prefers to substitute the surface Al site and the adsorption of H2 on Fe doped α-Al2O3 (0001) surface is physisorption. The adsorption energies and dissociation activation energies of H2 absorbed on Fe doped α-Al2O3 (0001) surface are slight lower than that of H2 on undoped α-Al2O3 (0001) surface. The activation energies of H atoms recombination are 0.65 eV and 0.53 eV and obviously smaller than the values of 0.92 eV and 1.03 eV for H atoms recombination on undoped α-Al2O3 (0001). Therefore, Fe surface doping has slight effect on the reactivity for H2 adsorption and diffusion on α-Al2O3 (0001) surface, but is beneficial to α-Al2O3 as a tritium barrier from the view of H atoms surface recombination.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Hydrogen Storage and Materials · Fusion materials and technologies · Ammonia Synthesis and Nitrogen Reduction
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (26)
Show source-provided references
1. Estimation of tritium permeation rate to cooling water in fusion DEMO condition10.1080/15361055.2017.1288423 ↗
2. Tritium transport analysis for WCCB blanket of CFETR based on COMSOL10.1016/j.fusengdes.2019.01.044 ↗
3. Development of tritium permeation barriers on Al base in Europe10.1016/S0022-3115(98)00792-2 ↗
4. Corrosion behavior of Al based tritium permeation barriers in flowing Pb-17Li10.1016/S0022-3115(02)01124-8 ↗
5. Impact of heat treatment on surface chemistry of Al-coated Eurofer for application as anti-corrosion and T-permeation barriers in a flowing Pb-15.7Li environment10.1016/j.fusengdes.2012.03.042 ↗
6. Fabrication of Al2O3/FeAl coating as tritium permeation barrier on tritium operating component on quasi-CTETR scale10.1007/s10894-018-0201-2 ↗
7. Development of advanced Al coating processes for future application as anti-corrosion and T-permeation barriers10.1016/j.fusengdes.2010.08.018 ↗
8. Preparation techniques and alloying effect of aluminide coatings as tritium permeation barrier: a review10.1016/j.ijhydene.2015.01.052 ↗
9. Structure of the α-Al2O3 (0001) surface from low-energy electron diffusion: Al termination and evidence for anomalously large thermal vibrations10.1103/PhysRevB.65.195405 ↗
10. Atomic and electronic structures of α-Al2O3 surface10.1103/PhysRevB.82.155319 ↗
11. Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: a density functional theory study10.1016/j.ijhydene.2012.10.108 ↗
12. Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: the role of crystal orientation10.1016/j.ijhydene.2013.10.063 ↗
13. Optimum preparation of Fe-Al/α-Al2O3 coating on 21-6-9 austenitic stainless steel10.1016/j.fusengdes.2019.111280 ↗
14. Formation of Al2O3/Fe-Al layers on SS 316 surface by pack aluminizing and heat treatment10.1016/j.matchemphys.2017.01.002 ↗
15. Formation of α-alumina scales in the Fe–Al(Cr) diffusion coating on China low activation martensitic steel10.1016/j.jnucmat.2015.04.038 ↗
16. Electronic properties and reactivity of simulated Fe3+ and Cr3+ substituted α-Al2O3 (0001) surface10.1021/jp3053899 ↗
17. Acceleration of metastable to alpha transformation of Al2O3 scale on Fe-Al alloy by pure-metal coatings at 900°C10.1007/s11085-010-9219-1 ↗
18. In-situ measurement of the phase transformation behavior of Al2O3 scale during high-temperature oxidation using synchrotron radiation10.4028/www.scientific.net/MSF.696.63 ↗
19. Fe effect on the process of intrinsic point defects in α-Al2O310.1007/s10853-018-2395-0 ↗
20. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
21. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
22. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
23. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
24. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
25. Density functional calculation of activation energies for lattice and grain boundary diffusion in alumina10.1103/PhysRevB.87.214105 ↗
26. High-pressure single-crystal structure determinations for ruby up to 90 kbar using an automatic diffractometer10.1063/1.325494 ↗