[A1講演 1H14] Description of alloy nanoparticle stability by element-specific descriptor

〇Yusuke Nanba¹, Koyama Michihisa^1,2 (1. Shinshu University, 2. Kyoto University)

3:30 PM - 3:45 PM

[A1講演 1H15] Computational Evaluation of Substituent Effect of PCP-Pincer Ligands for Molybdenum-Catalyzed Nitrogen Fixation

〇Akihito Egi¹, Hiromasa Tanaka², Yoshiaki Nishibayashi³, Kazunari Yoshizawa¹ (1. Institute for Materials Chemistry and Engineering, Kyushu University, 2. School of Liberal Arts and Science, Daido University, 3. School of Engineering, The University of Tokyo)

3:45 PM - 4:00 PM

[A1講演 1H16] Trends in surface oxygen formation energy in perovskite oxides

〇Yoyo Hinuma¹, Takashi Toyao², Shinya Mine², Ken-ichi Shimizu² (1. AIST, 2. Hokkaido Univ.)

4:00 PM - 4:15 PM

[A1講演 1H17] Investigation of Oxidation Resistance of Pt alloy Nanoparticle Catalysts in Polymer Electrolyte Fuel Cell Anodes under Fuel Starvation using First-Principles Calculation

〇Nobuki Ozawa¹, Ryoya Kano¹, Momoji Kubo¹ (1. Tohoku University)

4:15 PM - 4:30 PM

[A1講演 1H18] Examination of oxygen defect sites, CO dissociation sites, and CC chain processes that photoreduce CO2 with Co and Ni-ZrO2 by the DFT method

〇rumiko hirayama¹, keisuke hara¹, yasuo izumi¹, misa nozaki¹, kaori niki¹ (1. Chiba university graduate school of science and engineering )

4:30 PM - 4:45 PM

[A1講演 1H19] Theoretical study of fine-tuning factors for continuous change of CO adsorption energy at a single metal atom on TiO₂

〇Takumi Tsukiyama¹, Kyoichi Sawabe¹, Atsushi Satsuma¹ (1. Nagoya Univ.)