Graph Neural Network-Accelerated Multitasking Genetic Algorithm for Optimizing PdTiH Surfaces under Various CO Reduction Reaction Conditions.

Palladium (Pd) hydride-based catalysts have been reported to have excellent performance in the CO reduction reaction (CORR) and hydrogen evolution reaction (HER). Our previous work on doped PdH and Pd alloy hydrides showed that Ti-doped and Ti-alloyed Pd hydrides could improve the performance of the CO reduction reaction compared with pure Pd hydride. Compositions and chemical orderings of the surfaces with only one adsorbate under certain reaction conditions are linked to their stability, activity, and selectivity toward the CORR and HER, as shown in our previous work.

High-throughput Compositional Screening of PdTiH and PdNbH Hydrides for CO Reduction.

Electrochemical experiments and theoretical calculations have shown that Pd-based metal hydrides can perform well for the CO reduction reaction (CORR). Our previous work on doped-PdH showed that doping Ti and Nb into PdH can improve the CORR activity, suggesting that the Pd alloy hydrides with better performance are likely to be found in the PdTiH and PdNbH phase space. However, the vast compositional and structural space with different alloy hydride compositions and surface adsorbates, makes it intractable to screen out the stable and active PdMH catalysts using density functional theory calculations.

Vaccination effects on post-infection outcomes in the Omicron BA.2 outbreak in Shanghai.

Omicron and its sublineages are currently predominant and have triggered epidemiological waves of SARS-CoV-2 around the world due to their high transmissibility and strong immune escape ability. Vaccines are key measures to control the COVID-19 burden. Omicron BA.

Hydrogen Spillover to Oxygen Vacancy of TiOH/Fe: Breaking the Scaling Relationship of Ammonia Synthesis.

Optimizing kinetic barriers of ammonia synthesis to reduce the energy intensity has recently attracted significant research interest. The motivation for the research is to discover means by which activation barriers of N dissociation and NH ( = 1-2, surface intermediates) destabilization can be reduced simultaneously, that is, breaking the "scaling relationship". However, by far only a single success has been reported in 2016 based on the discovery of a strong-weak N-bonding pair: transition metals (nitrides)-LiH.