Hideaki Kasai, Allan Abraham B. Padama, Bhume Chantaramolee, Ryan L. Arevalo
The reaction of atoms or molecules on surfaces is the cornerstone of surface science and is of profound importance in many physical, chemical, and biological phenomena. Understanding the basic mechanism of these surface reactions lay the foundation of sophisticated ideas that give rise to diverse industrial and technological applications that are important in our modern time. This chapter will discuss the mechanism of reactions between atoms or molecules on surfaces from the viewpoint of theory and simulation. The chapter starts with a brief discussion of density functional theory, followed by a review of basic crystallography, and ends with the theory of adsorption, desorption, and scattering. These basic concepts of surface science are indispensable in a more complex and thorough analysis of more complicated systems that will be discussed in the succeeding chapters. © Springer Nature Singapore Pte Ltd 2020.
Department of Precision Science and Applied Physics, Graduate School of Engineering, Osaka University, Osaka, Suita, Japan; Institute of Mathematical Sciences and Physics, College of Arts and Sciences, University of the Philippines Los Baños, Los Baños, Laguna, Philippines; National Institute of Technology, Akashi College, Hyogo, Akashi, Japan; Department of Physics, University of San Carlos—Talamban Campus, Cebu City, Philippines; Balik Scientist Program, Department of Science and Technology, Taguig, Philippines
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