Master’s thesis Nanotechnology: Quantum simulation of the adsorption of toxic gases on the surface of borophene

In this study, the adsorption configuration, adsorption energy of toxic gas molecules (CO, NO, CO2, NH3, and NO2) on B12 – borophene was investigated by first – principle calculations using three van der Waals correlation functionals: RevPBE-vdW, optPBE-vdW, and vdW-DF2.
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Master’s thesis Nanotechnology: Quantum simulation of the adsorption of toxic gases on the surface of borophene VIETNAM NATIONAL UNIVERSITY, HANOI VIETNAM JAPAN UNIVERSITY TA THI LUONGQUANTUM SIMULATION OF THEADSORPTION OF TOXIC GASES ON THE SURFACE OF BOROPHENE MASTERS THESIS Hanoi, 2019 VIETNAM NATIONAL UNIVERSITY, HANOI VIETNAM JAPAN UNIVERSITY TA THI LUONG QUANTUM SIMULATION OF THEADSORPTION OF TOXIC GASES ON THE SURFACE OF BOROPHENE MAJOR: NANOTECHNOLOGY CODE: PILOT RESEARCH SUPERVISOR: Dr. DINH VAN AN Hanoi, 2019 ACKNOWLEDGMENTFirst of all, I sincerely appreciate the great help of my supervisor, Dr. Dinh VanAn. Thank you for all your thorough and supportive instructions, your courtesy, andyour encouragement. This thesis absolutely could not be conducted well withoutyour dedicated concerns.Second of all, I would like to show my gratefulness to Prof. Morikawa Yoshitada,my supervisor during my internship time at Osaka University. Your guidance helpsme a lot to get a more profound insight into my research topic as well as research-related works.Third of all, I want to express my warm thanks to my classmate, Pham TrongLam. Thanks to you, I got acquaintance more easily with computational materialscience. Thank you for your willingness to help; it means a lot to me.Last but not least, I also would like to thank Vietnam Japan University and the staffworking here for their necessary supports.This research is funded by National Foundation for Science and TechnologyDevelopment (NAFOSTED) under grant number 103.01-2018.315. i CONTENTS PageAcknowledgment ......................................................................................................... iCONTENTS ................................................................................................................iiLIST OF TABLES ..................................................................................................... ivLIST OF FIGURES .................................................................................................... vLIST OF ABBREVIATIONS ...................................................................................viiABSTRACT ............................................................................................................ viiiChapter 1 INTRODUCTION ...................................................................................... 1 1.1 Background of the research ...............................................................................1 1.2 Objectives and subjects of the research .............................................................2 1.2.1 Adsorbent material: Borophene ..................................................................2 1.2.2 Gas molecules..............................................................................................5 1.3 Toxic gases adsorption on two-dimensional materials ......................................7 1.3.1 Gas adsorption on other two-dimensional materials ...................................7 1.3.2 Adsorption application of borophene ..........................................................7 1.4 Thesis outline .....................................................................................................9Chapter 2 THEORETICAL BASICS AND METHODS ......................................... 11 2.1 Density Functional Theory ..............................................................................11 2.2 Vasp .................................................................................................................15 2.3 Bader charge analysis ......................................................................................16 2.4 Calculation scheme ..........................................................................................17Chapter 3 RESULTS AND DISCUSSION .............................................................. 20 3.1 Adsorbent characteristics .................................................................................20 3.2 Energetically favorable configurations ............................................................21 3.2.1 CO - borophene .........................................................................................21 3.2.2 CO2 - borophene ........................................................................................22 3.2.3 NH3 - borophene ........................................................................................23 3.2.4 NO2 - borophene ........................................................................................24 3.2.5 NO - borophene .........................................................................................25 3.3 Adsorption energy and reaction length ............................................................26 3.3.1 Adsorption energy and adsorption distance in comparison of vdW- employed functionals .........................................................................................26 3.3.2 Comparison of adsorption energy among gases ........................................30 3.4 Potential energy surface ...................................................................................31 3.5 Electronic characteristic...................................................................................36 3.6 Charge transfer characteristic ..........................................................................39 ...