Theoretical DFT Study on New Carbon K4 and Metal-Organic Framework Structures

• Project/Area Number: 25390144
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Computational science
• Research Institution: Tohoku University
• Principal Investigator: Zhanpeisov Nurbosyn 東北大学, 高度教養教育・学生支援機構, 准教授 (10326275)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Project Status: Completed (Fiscal Year 2015)
• Budget Amount: ¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000); Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000); Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2013: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
• Keywords: DFT study / Carbon K4 / Metal-Organic Framework / Cluster calculations / IRMOF structure / two-layer ONIOM / MP2/6-31G* / DFT / B3LYP/6-31G* / metal-organic framework

Outline of Final Research Achievements

The DFT calculations clearly show that cluster A (C46H28) and cluster B (C144H62) mimicking 3C-3D carbon K4 structures have partially metallic character. A recipe has been proposed to overcome an intrinsic instability of these structures originating from the removal of symmetry where the selected side-end C-H groups are replaced by fixation with more rigid silica or zeolite fragments. The overall decorated structure thus obtained can be a good candidate for hydrogen storage applications due to its huge surface area and large void spaces. The most promising structures for IRMOF materials are obtained by replacement of Be-based metal-oxide connector parts with more complex cubic Mg-Ti oxide parts with an increased unit-cell volume size and the basicity of oxide centres that make them as efficient and potential material for hydrogen storage and related other applications. The binding energy of molecular hydrogen were estimated at two-layer ONIOM (MP2/6-31G* : HF/3-21G) level.

Research Products

• [Journal Article] Theoretical DFT Study on Structure and Chemical Activity of New Carbon K4 Clusters (2013)
  • Author(s): N.U. Zhanpeisov
  • Journal Title: Res. Chem. Intermed. Volume: 39 Pages: 2141-2148
  • Peer Reviewed
• [Presentation] Theoretical Insights into the Structure and Chemical Activity of Complex Modified Catalysts (2016)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 7th Asia-Pacific Conference on Theoretical and Computational Chemistry (7th APCTCC)
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2016-01-25
  • Int'l Joint Research / Invited
• [Presentation] Structure and Chemical Activity of Complex Modified Catalysts (2015)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 10th International Conference of Asian-Consortium on Computational Materials Science (10th ACCMS-VO)
  • Place of Presentation: Sendai, Japan
  • Year and Date: 2015-11-01
  • Int'l Joint Research / Invited
• [Presentation] Structure and Chemical Activity of Complex Modified Catalysts. A Theoretical DFT Study (2015)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 6th Japan-Chech-Slovak International Symposium on Theoretical Chemistry (6th JCS)
  • Place of Presentation: Smolenice, Slovakia
  • Year and Date: 2015-10-11
  • Int'l Joint Research / Invited
• [Presentation] Theoretical DFT Study on Structure and Chemical Activity of Complex Modified Catalysts (2015)
  • Author(s): N.U. Zhanpeisov
  • Organizer: International Conference on Functional Materials for Frontier Energy Issues (ICFMFEI 2015)
  • Place of Presentation: Novosibirsk, Russia
  • Year and Date: 2015-10-01
  • Int'l Joint Research / Invited
• [Presentation] Cluster Approach to New Materials Design (2015)
  • Author(s): N.U. Zhanpeisov
  • Organizer: International Catalysis Symposium at Osaka Prefecture University
  • Place of Presentation: Sakai, Osaka,Japan
  • Year and Date: 2015-06-27
  • Int'l Joint Research / Invited
• [Presentation] Modified Metal-Organic Framework and Metallic Carbon K4 Structures: A Theoretical DFT Study (2015)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 15th International Congress of Quantum Chemistry (15th ICQC)
  • Place of Presentation: Beijing, China
  • Year and Date: 2015-06-08
  • Int'l Joint Research / Invited
• [Presentation] Computational New Materials Design Based on Cluster Approach (2015)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The Joint Seminar of the Presidium of Azerbaijan National Academy of Sciences on Chemistry, Information Sciences and Physics.
  • Place of Presentation: Baku, Azerbaijan.
  • Year and Date: 2015-03-05 – 2015-03-06
  • Invited
• [Presentation] Theoretical DFT Study on Structure and Chemical Activity of Complex Modified Structures. (2014)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 9th Asian Consortium on Computational Materials Science - Virtual Organization (ACCMS-VO9).
  • Place of Presentation: Okinawa, Japan.
  • Year and Date: 2014-12-19 – 2014-12-22
  • Invited
• [Presentation] Theoretical DFT Study on New Carbon K4 and Metal-Organic Framework Structures. (2014)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 50th Symposium on Theoretical Chemistry
  • Place of Presentation: Vienna, Austria
  • Year and Date: 2014-09-14 – 2014-09-18
• [Presentation] Modified New Carbon K4 and Metal-Organic Framework Structures: A Theoretical DFT Study. (2014)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The Asian Consortium on Computational Materials Science - Working Group Meeting, 2014 (ACCMS-WGM-2014)
  • Place of Presentation: Astana, Kazakhstan
  • Year and Date: 2014-06-04 – 2014-06-07
  • Invited
• [Presentation] New Materials Design Based on DFT Cluster Approach (2014)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The Symposium “Toward to Future Chemistry Based on Quantum Chemistry”
  • Place of Presentation: Kyoto, Japan
  • Invited
• [Presentation] Theoretical DFT Study on New Carbon K4 and Metal-Organic Framework Structures. (2013)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 5th JCS International Symposium on Theoretical Chemistry.
  • Place of Presentation: Nara, Japan
  • Invited
• [Presentation] Modified New Carbon K4 and Metal-Organic Framework Structures. A Theoretical DFT Study. (2013)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 8th Congress of the International Society of Theoretical Chemical Physics
  • Place of Presentation: Budapest, Hungary
  • Invited
• [Presentation] Theoretical DFT Study on New Carbon K4 and Metal-Organic Framework Structures (2013)
  • Author(s): N.U. Zhanpeisov
  • Organizer: The 7th Conference of the Asian Consortium on Computational Materials Science (ACCMS7)
  • Place of Presentation: Nakhon Ratchasima, Thailand
  • Invited