Acta Physica Sinica, Volume. 68, Issue 21, 217103-1(2019)
In this work, the competitive adsorption behavior of H2 and CO on strained Fe(110) are investigated by the first-principles method based on the spin-polarized density functional theory to study the hydrogen embrittlement of steels. The results show that the most stable adsorption site for CO is top site, and the orbital of CO molecule hybridizing with Fe 3p and 4s states illustrates a strong electronic interaction between them. The adsorption energy values of CO at the four calculated adsorption sites are more negative than those of H2, which favors the binding with Fe(110) surface. The potential energy variations for CO and H2 molecules close to the surface are calculated. The attractive force of the Fe(110) surface acting on CO in 1.5–3 ? is greater than that acting on H2. The pre-adsorbed CO increases the dissociation energy barrier of H2 from 0.08 eV to 0.13 eV but reduces the force between H2 and surface. The surface tensile strain enhances the interaction between hydrogen and Fe(110), which, however, is reduced by the compressive strain. The opposite tendency is found in the adsorption of CO. The binding strength of CO is stronger than that of H2 on the strained Fe(110) surface. The difference in adsorption energy between CO and H2 decreases with tensile strain increasing. The effect of surface strain and partial pressure of CO gas phase on the surface coverage ratio of H atom are also calculated quantitatively based on thermodynamics at 298 K, with the partial pressure of H2 set to be 10 MPa. The surface ratio of the H atom decreases with partial pressure of CO increasing. The hydrogen coverage drops nearly to zero when the partial pressure of CO reaches a certain value. This result reveals that CO can inhibit hydrogen adsorption on Fe surface. In the case where the surface ratio of hydrogen decreases to 1%, the corresponding CO partial pressures are 105 Pa, 1.1 × 103 Pa, 2.4 × 105 Pa on –2%, 0, 2% strained Fe(110) surface, respectively. High CO partial pressure is needed to suppress the hydrogen adsorption since the binding strength of CO is close to that of H2 on the expanded surface.
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Shou-Ying Li, Wei-Min Zhao, Jian-Hua Qiao, Yong Wang.
Received: May. 3, 2019
Accepted: --
Published Online: Sep. 17, 2020
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