To elucidate the microscopic adsorption mechanism of dodecylbenzenesulfonate (DBS⁻) on the surface of anatase TiO₂, this study was conducted based on density functional theory, using the DMol³ module for calculations. Four representative initial configurations including orientation differences in sulfonate, the benzene ring, and the alkyl chain were constructed. The contribution of each functional fragment to adsorption stability and interfacial electron transfer behavior were investigated through geometric optimization, energy calculation, Mulliken population, molecular electrostatic potential analysis, Fukui function, and density-of-states analysis. The results showed that configuration a-101 exhibited a lying orientation and multi-stage synergetic adsorption, with the largest adsorption energy (−210.29 kJ/mol), and it was the most stable configuration. The sulfonate group had the most negative electrostatic potential, and the highest occupied orbital was mainly located on its oxygen atom (O). Additionally, the f⁻ value of the Fukui function of O was the highest, serving as the key electrophilic reaction active site, and formed a Ti-O coordination bond with surface Ti⁴⁺. The benzene ring acted as an electron acceptor and participated in adsorption through π-d weak coupling. Adsorption induced the transfer of an about 0.7 e charge from DBS⁻ to TiO₂. The 2p orbitals of O and the 3d orbitals of Ti overlapped in the range of −5.0~0.45 eV, forming a coordination bond.

Glass forming ability (GFA) is one of the key factors hindering the application of bulk metallic glasses (BMGs). Microalloying has shown beneficial effects on GFA. However, the mechanism is still unclear. A new guidance via clusters was applied to understand and quickly choose beneficial microalloying elements for enhancing GFA which might help build a foundation for further quantitative analysis of minor alloying via clusters. Under the guidance, a series of beneficial microalloying elements could be quickly discovered, verified and understood. The results show that the beneficial microalloying elements for enhancing GFA should be chosen under the condition of bringing in new types of topologically efficiently packed clusters.