The hydrolysis of the cis-platin drug on a SiO2(100) hydrated surface was investigated by computational modeling. The cisplatin molecule presents weak interactions with the neighbouring OH groups of the hydrated surface. The cisplatin hydrolysis is not favourable on the SiO2(100) surface. Consequently, the adsorption properties of SiO2(100) are improved considering the surface's modification with K, Mg, or NH2 functional species. In general, the system is more stable and the molecule-surface distance is reduced when cisplatin is adsorbed on the promoted surfaces. The hydrolysis is a favourable process on the SiO2(100) functionalized surfaces. The cisplatin hydrolysis is most favoured when the surface is functionalized with the NH2 specie. The electron density exchange plays a main role in the adsorption process. cis-[PtCl2(NH3)2] and cis-[PtCl(NH3)2]+ are adsorbed on the functionalized surface via Cl–N and Cl–Si interactions, while the cis-[Pt(NH3)2]2+ complex is adsorbed through Pt–O, Pt–Si, and Pt–H interactions. After adsorption, the strength of the N–Si, Si–O, and N–H superficial bonds of the functionalized SiO2(100) changes favouring the interaction between the molecule and their complexes with the surface. 1. Introduction Silica (SiO2) is a very important material in both industrial application and material science. Various problems related to silica surface characteristics are encountered in different areas of science and technology: physics, chemistry and physical chemistry, agriculture, soil science, biology and medicine, electrical energetic, the oil processing industry, the metallurgical and mining industries, some fields of geology, and so forth. In the past, many reviews and significant articles have appeared on the subject of surface chemistry of silica [1–10]. Different types of silica are widely used as efficient adsorbents, selective absorbents, and active phase carriers in catalysis. Chemical modification of the surface of silica receives interest because this process allows researchers to regulate and change adsorption properties and technological characteristics; for example, the alkylation techniques have served as the starting point for bonding more interesting and complicated molecules to the surface [11] such as polymers [12], saccharides [13], and amines [14, 15]. At the crystal surface, Si atoms are no longer protected by the bulk material from chemical reactions with the environment, and molecular species can be absorbed into or bond with surface atoms. These new molecular species can alter the electronic structure and bonding
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