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A DFT study of formaldehyde adsorption on functionalized graphene nanoribbons
Institution:1. Isfahan University of Technology, Isfahan, Iran;2. Yazd University, Yazd, Iran;3. Ministry of education, Fars province, Lar, Iran;4. Mahabad Branch, Islamic Azad University, Mahabad, Iran;1. Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran;2. Department of Chemistry, University of Birjand, Birjand, Iran;3. Department of Medical Chemistry, Faculty of Pharmacy, Kerman University of Medical Sciences, Kerman, Iran;4. Department of Chemistry, Payame-Noor University, Mashhad, Iran;1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130012, China;2. Institute of Theoretical Chemistry, Jilin University, Changchun 130012, China;3. College of Physics, Jilin University, Changchun, 130012, China;4. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China;5. Department of Electrical and Computer Engineering, The University of North Carolina at Charlotte, Charlotte, NC 28223-0001, USA;1. The Key Laboratory of Solar Thermal Energy and Photovoltaic System, Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, China;2. Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China;3. School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083, China;1. School of Economics and Finance, Xi’an International Studies University, Shaanxi Province 710128, China;2. Jinhe Center for Economic Research, Xi’an Jiaotong University, Shaanxi Province 710049, China;3. University of Bristol, Cantock''s Close, Bristol BS8 1TS, United Kingdom;1. Department of Physics & Centre of Advanced Studies in Physics, Panjab University, Chandigarh 160014, India;2. Chandigarh Engineering College, Landran, Mohali, Punjab, India;3. University Institute of Engineering & Technology, Panjab University, Chandigarh 160014, India
Abstract:Density functional theory (DFT) based ab initio calculations were done to monitor the formaldehyde (CHOH) adsorptive behavior on pristine and Ni-decorated graphene sheet. Structural optimization indicates that the formaldehyde molecule is physisorbed on the pristine sheet via partly weak van der Waals attraction having the adsorption energy of about −15.7 kcal/mol. Metal decorated sheet is able to interact with the CHOH molecule, so that single Ni atoms prefer to bind strongly at the bridge site of graphene and each metal atom bound on sheet may adsorb up to four CHOH. The findings also show that the Ni decoration on graphene surface results in some changes in electronic properties of the sheet and its Eg is remained unchanged after adsorption of CHOH molecules. It is noteworthy to say that no bond cleavage was observed for the adsorption of CHOH on Ni-decorated graphene.
Keywords:DFT  Formaldehyde  Graphene  Ni-decorated grapheme  Physisorption
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