Septia Eka Marsha Putra, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Akitoshi Shiotari, Jun Yoshinobu, Yoshitada Morikawa, Ikutaro Hamada
We investigate the polymeric adsorption of formic acid (HCOOH) on the Cu(111) surface by means of density functional theory. We present structural models for the polymeric form of HCOOH on Cu(111) and characterize their stability, electronic, and vibrational properties. Based on the energetics and dynamics, as well as simulated scanning tunneling microscopy and atomic force microscopy images, we propose that the α polymorph is likely to be formed on the Cu(111) surface and can explain the experimental findings. We also study the initial step of the catalytic dehydrogenation of HCOOH and find that the O-H bond dissociation at the edge of the polymer is facilitated, rather than that forming hydrogen bonding, agreeing well with the experiments. © 2021 American Physical Society.
Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka, 565-0871, Japan; Department of Engineering Physics, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung, 35365, Indonesia; Instrumentation and Computational Physics Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, West Java, Bandung, 40132, Indonesia; Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, West Java, Bandung, 40132, Indonesia; Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Goryo-Ohara, Nishikyou-ku, Kyoto, Katsura, 615-8245, Japan; Department of Advanced Materials Science, University of Tokyo, 5-1-5 Kashiwanoha, Chiba, Kashiwa, 277-8561, Japan; Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Chiba, Kashiwa, 277-8581, Japan; Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Osaka, Suita, 565-0871, Japan; Department of Physical Chemistry, Fritz-Haber Institute of the Max-Planck Society, Faradayweg 4-6, Berlin, D-14195, Germany