Analysis of Reactions at Surface of Gas and Humidity Sensors by Cluster Calculations

• Project/Area Number: 16K05007
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: General applied physics
• Research Institution: Numazu National College of Technology
• Principal Investigator: Fujimoto Akira 沼津工業高等専門学校, その他部局等, 校長 (10238610)
• Project Period (FY): 2016-04-01 – 2019-03-31
• Project Status: Completed (Fiscal Year 2018)
• Budget Amount: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
• Keywords: クラスター計算 / 分子軌道法 / ガスセンサ / 湿度センサ / 超伝導材料 / 分子軌道計算 / クラスター / 超伝導特性 / アルコール

Outline of Final Research Achievements

Possibility of Sr-Ca-Cu-O superconducting system for humidity sensor materials was estimated by investigating adsorption behavior of H2O molecular or H+ or OH- species to Sr-Ca-Cu-O cluster with (100) or (110) plane by molecular orbital calculation. Calculating results shows that adsorption and intercalation occur in H2O molecular and H+ specie to the cluster with direction of perpendicular to the (110) plane. No intercalation was observed in the case of the molecular or species closing to the cluster with direction of perpendicular to the (100) plane. It suggests that (100) plane has lower activity than (110) plane. The (110) plane of the Sr-Ca-Cu-O will have to arrange to expose an ambient for humidity sensor use.

Academic Significance and Societal Importance of the Research Achievements

Sr-Ca-Cu-O系超伝導材料のクラスターを計算機上に作成し、H2O分子、H+、OH-との相互作用の様子の観測を、分子軌道計算によって可能にした。
この手法によってSr-Ca-Cu-O系超伝導材料とH2O分子、H+およびOH-との相互作用を計算で予測可能とした。
計算結果から、Sr-Ca-Cu-O系超伝導材料を湿度センサや他のガスのセンサとしての可能性を見出し、超伝導体をそのまま湿度やガスなどの環境センサとしても利用できることを示せた。

Research Products

• [Journal Article] Possibility of Sr-Ca-Cu-O Superconducting System for Humidity Sensor Materials (2018)
  • Author(s): Akira Fujimoto, Tadachika Nakayama and Hisayuki Suematsu
  • Journal Title: 2018 IEEE SENSORS Proceedings Volume: - Pages: 889-891
  • Peer Reviewed
• [Journal Article] Adsorption Behavior of H2O, OH and H to Sr-Ca-Cu-O Superconducting Materials (2017)
  • Author(s): Akira Fujimoto, Satoshi Shinoda, Tadachika Nakayama and Hisayuki Suematsu
  • Journal Title: Abstracts and Proceedings The 12th Asian Conference on Chemical Sensors ACCS 2017 Volume: なし Pages: 263-266
  • Peer Reviewed / Int'l Joint Research
• [Presentation] MOPACによるSr2CaCu2Oy派生相の水分子侵入シミュレーション (2019)
  • Author(s): 河合健勝，末松久幸，藤本晶，中山忠親、新原浩一
  • Organizer: 第66回応用物理学会春季学術講演会
• [Presentation] Possibility of Sr-Ca-Cu-O Superconducting System for Humidity Sensor Materials (2018)
  • Author(s): Akira Fujimoto, Tadachika Nakayama and Hisayuki Suematsu
  • Organizer: IEEE SENSORS 2018
  • Int'l Joint Research
• [Presentation] 半導体ガスセンサの過渡応答のモデル化 －臭い識別センサの実現に向けて－ (2016)
  • Author(s): 藤本 晶
  • Organizer: 富士山麓アカデミック＆サイエンスフェア
  • Place of Presentation: ふじさんメッセ
  • Year and Date: 2016-12-02
• [Presentation] 半導体ガスセンサの表面反応の解析 (2016)
  • Author(s): 藤本 晶
  • Organizer: 富士山麓アカデミック＆サイエンスフェア
  • Place of Presentation: ふじさんメッセ
  • Year and Date: 2016-12-02