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This study covers surface interaction between ethylene, hydroxide ion, and Ti5C adsorption site of titanium dioxide anatase (001). The result of the relaxation suggests that stability was reached on Ti5C site with the adsorption energy of -0.57 eV, while the changes in the bond length and angle between atoms on ethylene were negligible. Calculation of states density suggests that there was no orbital splitting between HOMO and LUMO states of ethylene after bonding, indicating that there was no covalent chemical bond formed, and hence the bond can be categorized as physisorption. It can be concluded that ethylene was adsorbed weakly on (001) surface of titanium dioxide, which was also line with the previous result. Meanwhile, the potential energy surface calculation between ethylene and hydroxide ion revealed that hydroxide ion was more stable in Ti site of TiO2. The bond energy calculation of co-adsorption between ethylene and hydroxide ion suggests that adsorption tends to be happened chemically with the bond energy of –2.56 eV, which means that hydroxide ion may give significant effect to the adsorption of ethylene.

Surface Interaction between Ethylene, Hydroxide Ion, and Titanium Dioxide Anatase (001): A First Principle Density Functional Theory Study