Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis
This study employs first principles calculations and thermodynamic analyses to investigate the dissociative adsorption of hydrogen on the Fe(110) surface. The results show that the adsorption energies of hydrogen at different sites on the iron surface are −1.98 eV (top site), −2.63 eV (bridge site),...
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2025-06-01
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| author | Wei He Zhenmin Luo Pengyu Zhang Ruikang Li Xi Yang |
| author_facet | Wei He Zhenmin Luo Pengyu Zhang Ruikang Li Xi Yang |
| author_sort | Wei He |
| collection | DOAJ |
| description | This study employs first principles calculations and thermodynamic analyses to investigate the dissociative adsorption of hydrogen on the Fe(110) surface. The results show that the adsorption energies of hydrogen at different sites on the iron surface are −1.98 eV (top site), −2.63 eV (bridge site), and −2.98 eV (hollow site), with the hollow site being the most stable adsorption position. Thermodynamic analysis further reveals that under operational conditions of 25 °C and 12 MPa, the Gibbs free energy change (ΔG) for hydrogen dissociation is −1.53 eV, indicating that the process is spontaneous under pipeline conditions. Moreover, as temperature and pressure increase, the spontaneity of the adsorption process improves, thus enhancing hydrogen transport efficiency in pipelines. These findings provide a theoretical basis for optimizing hydrogen transport technology in natural gas pipelines and offer scientific support for mitigating hydrogen embrittlement, improving pipeline material performance, and developing future hydrogen transportation strategies and safety measures. |
| format | Article |
| id | doaj-art-6bf9fef549ed4c4e81113ea44f981ddb |
| institution | Kabale University |
| issn | 2076-3417 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj-art-6bf9fef549ed4c4e81113ea44f981ddb2025-08-20T03:28:28ZengMDPI AGApplied Sciences2076-34172025-06-011513734210.3390/app15137342Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic AnalysisWei He0Zhenmin Luo1Pengyu Zhang2Ruikang Li3Xi Yang4School of Safety Science and Engineering, Xi’an University of Science and Technology, 58, Yanta Mid. Rd., Xi’an 710054, ChinaSchool of Safety Science and Engineering, Xi’an University of Science and Technology, 58, Yanta Mid. Rd., Xi’an 710054, ChinaSchool of Safety Science and Engineering, Xi’an University of Science and Technology, 58, Yanta Mid. Rd., Xi’an 710054, ChinaSchool of Safety Science and Engineering, Xi’an University of Science and Technology, 58, Yanta Mid. Rd., Xi’an 710054, ChinaSchool of Safety Science and Engineering, Xi’an University of Science and Technology, 58, Yanta Mid. Rd., Xi’an 710054, ChinaThis study employs first principles calculations and thermodynamic analyses to investigate the dissociative adsorption of hydrogen on the Fe(110) surface. The results show that the adsorption energies of hydrogen at different sites on the iron surface are −1.98 eV (top site), −2.63 eV (bridge site), and −2.98 eV (hollow site), with the hollow site being the most stable adsorption position. Thermodynamic analysis further reveals that under operational conditions of 25 °C and 12 MPa, the Gibbs free energy change (ΔG) for hydrogen dissociation is −1.53 eV, indicating that the process is spontaneous under pipeline conditions. Moreover, as temperature and pressure increase, the spontaneity of the adsorption process improves, thus enhancing hydrogen transport efficiency in pipelines. These findings provide a theoretical basis for optimizing hydrogen transport technology in natural gas pipelines and offer scientific support for mitigating hydrogen embrittlement, improving pipeline material performance, and developing future hydrogen transportation strategies and safety measures.https://www.mdpi.com/2076-3417/15/13/7342hydrogen-blended natural gas pipelinesdissociative adsorptionspontaneous dissociationcharge densityGibbs free energy |
| spellingShingle | Wei He Zhenmin Luo Pengyu Zhang Ruikang Li Xi Yang Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis Applied Sciences hydrogen-blended natural gas pipelines dissociative adsorption spontaneous dissociation charge density Gibbs free energy |
| title | Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis |
| title_full | Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis |
| title_fullStr | Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis |
| title_full_unstemmed | Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis |
| title_short | Dissociative Adsorption of Hydrogen in Hydrogen-Blended Natural Gas Pipelines: A First Principles and Thermodynamic Analysis |
| title_sort | dissociative adsorption of hydrogen in hydrogen blended natural gas pipelines a first principles and thermodynamic analysis |
| topic | hydrogen-blended natural gas pipelines dissociative adsorption spontaneous dissociation charge density Gibbs free energy |
| url | https://www.mdpi.com/2076-3417/15/13/7342 |
| work_keys_str_mv | AT weihe dissociativeadsorptionofhydrogeninhydrogenblendednaturalgaspipelinesafirstprinciplesandthermodynamicanalysis AT zhenminluo dissociativeadsorptionofhydrogeninhydrogenblendednaturalgaspipelinesafirstprinciplesandthermodynamicanalysis AT pengyuzhang dissociativeadsorptionofhydrogeninhydrogenblendednaturalgaspipelinesafirstprinciplesandthermodynamicanalysis AT ruikangli dissociativeadsorptionofhydrogeninhydrogenblendednaturalgaspipelinesafirstprinciplesandthermodynamicanalysis AT xiyang dissociativeadsorptionofhydrogeninhydrogenblendednaturalgaspipelinesafirstprinciplesandthermodynamicanalysis |