To God for giving me the strength to overcome the challenges that life has given me so far.To my girlfriend, fiancée and now wife, Nathalia de Miranda Ladewig Cavalcanti, for all these more than 16 years of much companionship, care, and affection. You were my greatest pillar throughout this journey, being the biggest supporter of my move to São Paulo. Thank you for never letting me get discouraged by the difficulties faced during the lab experiments that did not work out or by the programming codes that did not run properly, even without understand anything I was saying. Thank you for always being by my side, giving me that strength to make everything work out. It is very rewarding to be able to fulfill our life dreams together. Merci pour tout, mon amour! I love you so much! To my daughter, Olívia Ladewig Cavalcanti, who came into the world to make everything more colorful! With you, I could feel the greatest love that exists in the world, which strengthens me every day. You are the fortitude where your mom and I safeguard ourselves and gain energy to move forward. As the lyrics of a song say, "you will be in my heart, always"! To my parents, Fábia Machado Cavalcanti and José Roberto Cavalcanti, for encouraging me to move to study in São Paulo, seeing in this scenario the construction of a promising and auspicious future for me. Thank you also for always pushing me and helping me complete my doctorate, as life was demanding more than I could bear. I love you so much, painho and mainha! To grandma (voinha), Jandira Dantas, for going to great lengths to help me become a competent and qualified professional. Your 91-year history is a source of inspiration for me to continue always seeking to improve myself. Her love and enthusiasm for Nanotechnology is contagious to everyone and makes me always want to push the frontiers of knowledge. Her legacy will remain with me forever! To my two brothers, Eduardo and Leonardo Cavalcanti (and also his wife Zaira Porto), for their help and companionship along the way. Also, for encouraging me to study Python and R, giving valuable programming tips that helped me develop the codes for this thesis. I trust everything in you! To my in-laws, Sandra Fausta and Gerwal Ladewig, for always being present in our lives, wishing us success, and being that shelter in difficult times. Also, to Victor and Anninha Ladewig for the family you all are to us. We love you so much! To my advisors, Prof. Reinaldo Giudici, Prof. Rita Maria de Brito Alves, and Prof.Martin Schmal for all the learning, encouragement, and guidance in this work. You are a dream team that any graduate student in Brazil aspires to be able to work with.Each of you played an important role in my formation and development of this experimental and computational thesis. Participating in the construction group of LaPCat (Catalytic Process Research and Innovation Laboratory) was an experience that will help me in the future challenges of my research career. Working with great experts in the different fields of Chemical Engineering m...