Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

Septia Eka Marsha Putra, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Akitoshi Shiotari, Jun Yoshinobu, Yoshitada Morikawa, and Ikutaro Hamada

Phys. Rev. Materials 5, 075801 – Published 6 July 2021

Abstract

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.

Received 6 April 2021
Revised 20 May 2021
Accepted 15 June 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.075801

Physics Subject Headings (PhySH)

Adsorption Chemical bonding Chemical kinetics, dynamics & catalysis Electronic structure Surface & interfacial phenomena

Surfaces

Density functional theory First-principles calculations

Condensed Matter, Materials & Applied PhysicsInterdisciplinary Physics

Authors & Affiliations

Septia Eka Marsha Putra ^1,2, Fahdzi Muttaqien ^3,4, Yuji Hamamoto ^1,5, Kouji Inagaki ^1,5, Akitoshi Shiotari ^6,*, Jun Yoshinobu ⁷, Yoshitada Morikawa ^1,5,8, and Ikutaro Hamada ^1,5,†

¹Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan
²Department of Engineering Physics, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung, 35365, Indonesia
³Instrumentation and Computational Physics Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung, West Java 40132, Indonesia
⁴Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung, West Java 40132, Indonesia
⁵Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Goryo-Ohara, Nishikyou-ku, Katsura, Kyoto 615-8245, Japan
⁶Department of Advanced Materials Science, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561, Japan
⁷The Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan
⁸Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan

^*Present address: Department of Physical Chemistry, Fritz-Haber Institute of the Max-Planck Society, Faradayweg 4-6, D-14195, Berlin, Germany.
^†ihamada@prec.eng.osaka-u.ac.jp

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Issue

Vol. 5, Iss. 7 — July 2021

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