COMPUTATIONAL SIMULATION OF CO2 ADSORPTION ON FCC SILICON USING DENSITY FUNCTIONAL THEORY (DFT) METHOD

• Main Author: Apriyani, Zuhra
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/68663
• Institution: Institut Teknologi Bandung

In this study a simulation of silicon FCC surface as an adsorbent for carbon dioxide (CO2) using the Density Functional Theory (DFT) method as implemented in the Vienna Ab Initio Simulation Package (VASP) software to evaluate the total energy of Si/CO2. The Generalized Gradient Approximation (GGA) is employed for the exchange-correlational functional, while the Projector Augmented Wave (PAW) method is used to model core electrons with an energy cutoff of 240 eV. Three FCC Si (100), (110), and (111) are used to determine the active site of CO2 on the Si surface. In addition, the CO2 is placed in various positions on the Top (top), Bridge (bridge), and Hollow (hole) of the Si surface. Silicon surface was chosen as a substrate in nanoelectronic studies because of its good electronic properties in adsorption of CO2. Carbon dioxide (CO2) is non-toxic, but its impact causes the earth's temperature to increase. Taking into account the important role of silicon in technology, to find out about the properties of the new structure and the yield of adsorption energy obtained by combining the two. From the DFT calculation, the CO2 is adsorbed on the FCC Si surface from Si (111) with a CO2 adsorption energy of -0,787 eV (bridge); -0,558 eV (hollow); and -0,251 (top). The energy gap is -3,914 eV (bridge); -3,942 eV (hollow); and -3,965 eV (top) is obtained from the density of states analysis. Therefore, the calculation results show that the adsorption can determine the ability of silicon to absorb CO2 gas molecules well enough to reduce CO2 levels in the living environment