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Oxygen chemisorption induced surface reconstructions are widely observed, but the atomic processes leading to transitions among oxygen chemisorbed phases are largely unknown. Using ab initio molecular dynamics and density-functional theory, we study the kinetic process of the Cu(110)-(2 × 1) → c(6 × 2) phase transition upon increasing oxygen surface coverage. We show that the phase transition involves initially Cu–O dimer and Cu–O–Cu trimer formation with a kinetic barrier of ∼0.13 eV, followed by a barrierless process of forming a four Cu–O–Cu–O chains configuration that transitions to the c(6 × 2) reconstruction via concerted movement of three Cu atoms with an associated energy barrier of ∼1.41 eV. The larger kinetic barrier is suggested as the origin of the kinetic hindrance that is inferred from the significant discrepancy between the experimentally observed temperature and pressure dependent (2 × 1) → c(6 × 2) phase transition and the equilibrium thermodynamics prediction.

Kinetic Barriers of the Phase Transition in the Oxygen Chemisorbed Cu(110)-(2 × 1)-O as a Function of Oxygen Coverage