First-principles simulations of hydrogen-evolution reaction on electrode surfaces

• Project/Area Number: 21740228
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Condensed matter physics I
• Research Institution: Tohoku University
• Principal Investigator: HAMADA Ikutaro Tohoku University, 原子分子材料科学高等研究機構, 助教 (80419465)
• Project Period (FY): 2009 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000); Fiscal Year 2010: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000); Fiscal Year 2009: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
• Keywords: 表面 / 界面 / 物性理論 / 表面・界面物性 / 触媒・化学プロセス / 燃料電池 / 水素

Research Abstract

Ab initio molecular dynamics simulations on hydrogen association reactions at water/Pt(111) interface have been performed to elucidate the microscopic mechanism of the hydrogen evolution reaction (HER) on the platinum electrode. Calculated activation barriers for Heyrovsky and Tafel steps in HER suggest that the latter is favored on Pt(111). However, further development of efficient methods and their application to the simulations on potential and hydrogen coverage dependences are required for a complete understanding of the reaction mechanism of HER.

Research Products

• [Journal Article] A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces (2011)
  • Author(s): I.Hamada, Y.Morikawa
  • Journal Title: J.Chem.Phys. 134
  • Peer Reviewed
• [Journal Article] A density-functional theory study of water on clean and hydrogen pread sorbed Rh(111) surfaces (2011)
  • Author(s): I.Hamada, Y.Morikawa
  • Journal Title: J.Chem.Phys. Volume: 134
  • Peer Reviewed
• [Journal Article] Interaction of water with a metal surface : Importance of van der Waals forces (2010)
  • Author(s): Hamada, K.Lee, Y.Morikawa
  • Journal Title: Phys.Rev.B 81
  • Peer Reviewed
• [Journal Article] A van der Waals density functional study of ice (2010)
  • Author(s): I.Hamada
  • Journal Title: J.Chem.Phys. 133
  • Peer Reviewed
• [Journal Article] A van der Waals density functional study of ice Ih (2010)
  • Author(s): I.Hamada
  • Journal Title: J.Chem.Phys. Volume: 133
  • Peer Reviewed
• [Journal Article] Interaction of water with a metal surface : Importance of van der Waals forces (2010)
  • Author(s): I.Hamada, K.Lee, Y.Morikawa
  • Journal Title: Phys.Rev.B 81
  • Peer Reviewed
• [Presentation] ファン・デル・ワールス密度汎関数を用いた氷Ihの研究 (2010)
  • Author(s): 濱田幾太郎
  • Organizer: 日本物理学会2010秋季大会
  • Place of Presentation: 大阪府立大学
  • Year and Date: 2010-09-24
• [Presentation] ファン・デル・ワールス密度汎関数を用いた氷Ihの研究 (2010)
  • Author(s): 濱田幾太郎
  • Organizer: 日本物理学会2010年秋季大会
  • Place of Presentation: 大阪府立大学(堺市)
  • Year and Date: 2010-09-24
• [Presentation] Interaction of water with a metal surface : Importance of van der Waals forces (2010)
  • Author(s): 濱田幾太郎、Kyuho Lee、森川良忠
  • Organizer: Psi-k 2010 Conference
  • Place of Presentation: Berlin
  • Year and Date: 2010-09-13
• [Presentation] Interaction of water with a metal surface : Importance of van der Waals forces (2010)
  • Author(s): 濱田幾太郎、Kyuho Lee、森川良忠
  • Organizer: Psi-k 2010 Conference
  • Place of Presentation: Henry Ford Building, (Berlin, Germany)
  • Year and Date: 2010-09-13
• [Presentation] Interaction of water with a metal surface : Importance of van der Waals forces (2010)
  • Author(s): 濱田幾太郎
  • Organizer: International Conference on Core Research and Engineering Science of Advanced Materials
  • Place of Presentation: 大阪
  • Year and Date: 2010-06-04
• [Presentation] Interaction of water with a metal surface : Importance of van der Waals forces (2010)
  • Author(s): 濱田幾太郎
  • Organizer: International Conference on Core Research and Engineering Science of Advanced Materials
  • Place of Presentation: 大阪大学吹田キャンパス(吹田市)
  • Year and Date: 2010-06-04
• [Presentation] First-principles Study of Clean and Hydrogen Preadsorbed Rh(111) Surfaces (2009)
  • Author(s): 濱田幾太郎、森川良忠
  • Organizer: ISSP11
  • Place of Presentation: 千葉県生命の森リゾート
  • Year and Date: 2009-10-13
• [Presentation] First-principles Study of Clean and Hydrogen Preadsorbed Rh(111)Surfaces (2009)
  • Author(s): 濱田幾太郎、森川良忠
  • Organizer: ISSP11
  • Place of Presentation: 生命の森リゾート(千葉県長生郡)
  • Year and Date: 2009-10-13
• [Presentation] 金属上への水吸着に対するファン・デル・ワールス力の影響 (2009)
  • Author(s): 濱田幾太郎、森川良忠
  • Organizer: 日本物理学会2009年秋季大会
  • Place of Presentation: 熊本大学
  • Year and Date: 2009-09-25
• [Presentation] 金属上への水吸着に対するファン・デルワールス力の影響 (2009)
  • Author(s): 濱田幾太郎、森川良忠
  • Organizer: 日本物理学会秋季大会
  • Place of Presentation: 熊本大学(熊本市)
  • Year and Date: 2009-09-25
• [Remarks] ホームページ等