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. | VIETNAM NATIONAL UNIVERSITY HANOI VIETNAM JAPAN UNIVERSITY TA THI LUONG QUANTUM SIMULATION OF THE ADSORPTION OF TOXIC GASES ON THE SURFACE OF BOROPHENE MASTER S THESIS Hanoi 2019 VIETNAM NATIONAL UNIVERSITY HANOI VIETNAM JAPAN UNIVERSITY TA THI LUONG QUANTUM SIMULATION OF THE ADSORPTION OF TOXIC GASES ON THE SURFACE OF BOROPHENE MAJOR NANOTECHNOLOGY CODE PILOT RESEARCH SUPERVISOR Dr. DINH VAN AN Hanoi 2019 ACKNOWLEDGMENT First of all I sincerely appreciate the great help of my supervisor Dr. Dinh Van An. Thank you for all your thorough and supportive instructions your courtesy and your encouragement. This thesis absolutely could not be conducted well without your 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 helps me 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 Trong Lam. Thanks to you I got acquaintance more easily with computational material science. 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 staff working here for their necessary supports. This research is funded by National Foundation for Science and Technology Development NAFOSTED under grant number . i CONTENTS Page Acknowledgment . i CONTENTS .ii LIST OF TABLES . iv LIST OF FIGURES . v LIST OF ABBREVIATIONS .vii ABSTRACT . viii Chapter 1 INTRODUCTION . 1 Background of the research .1 Objectives and subjects of the research .2 Adsorbent material Borophene .2 Gas Toxic gases adsorption on two-dimensional materials .7 Gas adsorption on other two-dimensional materials .7 Adsorption application of borophene .7 Thesis outline .9 Chapter 2 THEORETICAL BASICS AND METHODS . 11 Density Functional Theory .11
