[2C05-2C08] Methane reaction catalysts (2)

[2C06] Computational Screening of Bimetallic Alloys for Methane Activation

○Takashi Kamachi¹, Masataka Yoshida², Yuta Tsuji³, Kazunari Yoshizawa³ (1. Fukuoka Institute of Technology, 2. Tokyo Institute of Technology, 3. Kyushu University)

Keywords:catalysis informatics, methane activation, DFT calculations

Methane, the main component of natural gas, is converted to various compounds through steam reforming to synthesis gas. Nickel catalysts are mainly used in the current methane steam reforming reaction, and methane is activated through the dissociation of C-H bonds to energetically stable CH, which is then oxidized to CO by steam. If CH3 in the mid-reaction stage can be made energetically more stable than CH, the possibility of direct conversion to other compounds increases. We here focused on binary alloys and searched for binary alloys in which CH3 is stabilized by exhaustive calculations using the DFT method.