Titanium dioxide(TiO2)materials are expected to play an important role in helping to solve many serious environmental and pollution challenges

because of their excellent performance in the fields of photocatalysis

biomaterials

electrochemistry and industrial catalysis.Among all the applications of TiO2 materials

there is a common process which is the contact of water molecules with TiO2 materials.Thus

the surface structure of TiO2

especially micro-structure of water molecules on TiO2 surface

plays a key role in the applications.Moreover

since the TiO2 material with larger surface area performs better

preparation of TiO2 materials with nanoporous structures has become a research direction.Hence

the behavior of water molecules confined in the nanopores of TiO2 is one of hot topics.Literature and our previous research showed that water molecules strongly adsorbed on the TiO2 surface

and the strong adsorption hindered the mobility of water molecules in the TiO2 pores.In this work we intended to improve the mobility of water molecules confined in TiO2 pores by molecular dynamics studies

and to explain the reasons for the increase of mobility.These results could help experimental researchers to understand and reschedule their experiments.By adjusting a number of simulation parameters

we proposed that the more reliable method was covering the surface of TiO2 with a carbon layer.This method could greatly improve the mobility of water molecules in the TiO2 pores without altering the original experimental condition.