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

2018 Fiscal Year Final Research Report

• 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
• Keywords: クラスター計算 / 分子軌道法 / ガスセンサ / 湿度センサ

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.

Free Research Field

電子工学

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。