Adsorption and dissociation of high-pressure hydrogen on Fe (100) and Fe2O3 (001) surfaces: Combining DFT calculation and statistical thermodynamics
Source abstract
Abstract
Hydrogen (H 2 ) pipeline systems are fundamentally the same as natural gas pipeline networks, but face a more serious safety challenge due to potential hydrogen embrittlement (HE) risk. At present, H 2 transportation and storage are intentionally operated under high-pressure (HP) conditions ( i.e., 5–20 MPa for transportation, 35–100 MPa for storage), which make H 2 under supercritical state ( i.e., supercritical H 2, s-H 2). In this study, the thermodynamics of H 2 at a wide combination of temperatures (300–900 K) and pressures (0.1–100 MPa) has firstly been established based on a lattice-molecule model for predicting the adsorption and dissociation of gaseous and supercritical H 2 on the Fe-based steel surface. The configurations of H 2 adsorption and dissociation on Fe (100) and Fe 2O 3 (001) surfaces were investigated through the density functional theory (DFT) calculation, and the corresponding mechanism was elucidated using hybrid orbital theory. By applying the combination of DFT calculation and statistical thermodynamics, the dissociative adsorption of HP H 2 on Fe (100) and Fe 2O 3 (001) surfaces upon varying temperature and pressure was predicted and the results well aligned with previously published experimental studies. Compared to the gaseous H 2, s-H 2 was likely to be more active on the iron (Fe) and its oxide (Fe 2O 3) surface in terms of dissociating into H atoms and could cause steels more susceptible to HE. The results also confirmed that the presence of the Fe 2O 3 scale could protect pipeline steels from environmental hydrogen permeation under the investigated HP conditions.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Hydrogen embrittlement and corrosion behaviors in metals · Corrosion Behavior and Inhibition · Nuclear Materials and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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