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

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Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface
Physical Review Materials ( IF 3.1 ) Pub Date : 2021-07-06 , DOI: 10.1103/physrevmaterials.5.075801
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} , Ikutaro Hamada _{1,

5}

Affiliation

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

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.

中文翻译：

聚合甲酸在Cu(111)表面吸附反应的理论研究

我们通过密度泛函理论研究了甲酸 (HCOOH) 在 Cu(111) 表面上的聚合吸附。我们提出了 Cu(111) 上 HCOOH 聚合形式的结构模型，并表征了它们的稳定性、电子和振动特性。基于能量学和动力学，以及模拟扫描隧道显微镜和原子力显微镜图像，我们提出