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Poisoning devitalization of Pt catalyst caused by the absorption of carbon monoxide is an important issue in direct Methanol Fuel Cell (DMFC). To solve this problem, this work introduced a novel nano-structured Pt catalytic electrode, in which RuO2 modified TiO2 nanotube arrays (TiO2-NTs) was used as a carrier for the load of Pt nanocatalysts. Specifically, RuCl3 sol was filled into the voids of TiO2-NTs under vacuum condition, followed by thermal decomposition to form RuO2/TiO2-NTs support, and then Pt particles were loaded on the RuO2/TiO2-NTs support by pulse potential electrodeposition from H2PtCl6 aqueous solution. The electrochemical results show that the methanol oxidation current on Pt/RuO2/TiO2-NTs is much higher than that on Pt/TiO2-NTs. In addition, the current attenuation on Pt/RuO2/TiO2-NTs with the increased scan cycle is also decreased. The Pt/RuO2/TiO2-NTs electrode with 8 g m−2 RuO2 exhibits the most stable performance, indicating a strong effects of anti CO poisoning endowed by RuO2. In Nyquist diagrams, one capacitance arc representing the action of deprivation of H atom appears in the first quadrant and one inductance arc representing the action of deprivation of CO appears in the fourth quadrant. From the fitting results, both the reaction resistance Rct and the inductance L decrease with the argument of RuO2 content under bias potential of 600 mV, and in this case CO oxidation is the rate controlling step.

Machine learning (ML) models combined with density functional theory (DFT) calculations are employed to screen and design hydrogen evolution reaction (HER) catalysts from various bare and single-atom doped MBenes materials. The values of Gibbs free energy of hydrogen adsorption (ΔGH*) are accurately predicted via support vector algorithm only by using simply structural and elemental features. With the analysis of combined descriptors and the feature importance, the Bader charge transfer of surface metal is a key factor to influence HER activity of MBenes. Co/Ni2B2, Pt/Ni2B2, Co2B2, Os/Co2B2 and Mn/Co2B2 are screened from 271 MBenes and MXenes as active catalysts, with the near-zero ΔGH* of 0.089, −0.082, −0.13, −0.087 and −0.044 eV, respectively. Finally, stable Co2B2 and Mn/Co2B2 are considered as the excellent HER catalysts due to |ΔGH*