First-principles study of the H2 splitting processes on pure and transition-metal-doped Al (111) surfaces

Qi Peng; Gang Chen; Lijing Kang; Hiroshi Mizuseki; Yoshiyuki Kawazoe

doi:10.1016/j.ijhydene.2011.07.052

First-principles study of the H₂ splitting processes on pure and transition-metal-doped Al (111) surfaces

Qi Peng, Gang Chen, Lijing Kang, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

By performing first-principles calculations, H₂ splitting processes on pure and transition metal (TM) atom substituted Al (111) surfaces were examined. Corrected reaction pathways with splitting energy barriers (0.99 eV) lower than those in previous studies (1.28 eV) were obtained. By further analyzing the H₂ splitting process on the 3d-TM-atom-doped Al (111) surface, the relationship of the catalysis effect and the electron donation-back donation process on TM 3d orbitals were examined in detail. Finally, to confirm the possibility of reducing the partially oxidized Al (111) surface with an H₂ molecule, the surface reduction process was studied by using the climb-image nudged elastic band (CI-NEB) method systematically.

Original language	English
Pages (from-to)	12742-12752
Number of pages	11
Journal	International Journal of Hydrogen Energy
Volume	36
Issue number	20
DOIs	https://doi.org/10.1016/j.ijhydene.2011.07.052
Publication status	Published - 2011 Oct

Keywords

Aluminum
DFT
First-principles calculation
Hydrogen
Surface

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.ijhydene.2011.07.052

Cite this

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title = "First-principles study of the H2 splitting processes on pure and transition-metal-doped Al (111) surfaces",

abstract = "By performing first-principles calculations, H2 splitting processes on pure and transition metal (TM) atom substituted Al (111) surfaces were examined. Corrected reaction pathways with splitting energy barriers (0.99 eV) lower than those in previous studies (1.28 eV) were obtained. By further analyzing the H2 splitting process on the 3d-TM-atom-doped Al (111) surface, the relationship of the catalysis effect and the electron donation-back donation process on TM 3d orbitals were examined in detail. Finally, to confirm the possibility of reducing the partially oxidized Al (111) surface with an H2 molecule, the surface reduction process was studied by using the climb-image nudged elastic band (CI-NEB) method systematically.",

keywords = "Aluminum, DFT, First-principles calculation, Hydrogen, Surface",

author = "Qi Peng and Gang Chen and Lijing Kang and Hiroshi Mizuseki and Yoshiyuki Kawazoe",

note = "Funding Information: This work was supported by the Global COE Program“Materials Integration (International Center of Education and Research), Tohoku University”, MEXT, Japan. The authors gratefully acknowledge SR 11000 supercomputing support from the Center for Computational Materials Science (CCMS) of the Institute for Materials Research (IMR), Tohoku University. G. C. acknowledges the financial supports from the Shandong Province under grants of TSHW20101004 and ZR2010AM027 , and the National Natural Science Foundation of China under grant 11074100 .",

year = "2011",

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doi = "10.1016/j.ijhydene.2011.07.052",

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AU - Peng, Qi

AU - Chen, Gang

AU - Kang, Lijing

AU - Mizuseki, Hiroshi

AU - Kawazoe, Yoshiyuki

N1 - Funding Information: This work was supported by the Global COE Program“Materials Integration (International Center of Education and Research), Tohoku University”, MEXT, Japan. The authors gratefully acknowledge SR 11000 supercomputing support from the Center for Computational Materials Science (CCMS) of the Institute for Materials Research (IMR), Tohoku University. G. C. acknowledges the financial supports from the Shandong Province under grants of TSHW20101004 and ZR2010AM027 , and the National Natural Science Foundation of China under grant 11074100 .

PY - 2011/10

Y1 - 2011/10

N2 - By performing first-principles calculations, H2 splitting processes on pure and transition metal (TM) atom substituted Al (111) surfaces were examined. Corrected reaction pathways with splitting energy barriers (0.99 eV) lower than those in previous studies (1.28 eV) were obtained. By further analyzing the H2 splitting process on the 3d-TM-atom-doped Al (111) surface, the relationship of the catalysis effect and the electron donation-back donation process on TM 3d orbitals were examined in detail. Finally, to confirm the possibility of reducing the partially oxidized Al (111) surface with an H2 molecule, the surface reduction process was studied by using the climb-image nudged elastic band (CI-NEB) method systematically.

AB - By performing first-principles calculations, H2 splitting processes on pure and transition metal (TM) atom substituted Al (111) surfaces were examined. Corrected reaction pathways with splitting energy barriers (0.99 eV) lower than those in previous studies (1.28 eV) were obtained. By further analyzing the H2 splitting process on the 3d-TM-atom-doped Al (111) surface, the relationship of the catalysis effect and the electron donation-back donation process on TM 3d orbitals were examined in detail. Finally, to confirm the possibility of reducing the partially oxidized Al (111) surface with an H2 molecule, the surface reduction process was studied by using the climb-image nudged elastic band (CI-NEB) method systematically.

KW - Aluminum

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KW - First-principles calculation

KW - Hydrogen

KW - Surface

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