A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO_(2) supported Pd catalyst in direct synthesis of H_(2)O_(2)

The choice of support is one of the most significant components in the direct synthesis of H_(2)O_(2).Aiming to improvement of activity and selectivity of H_(2)O_(2) on Pd/TiO_(2) surface,we systematically investigated the important elementary steps on Pd/TiO_(2)-Vo@C,Pd/TiO_(2)-Vo,Pd/TiO_(2)-2 Vo,Pd/TiO_(2),and Pd/C using the first-principles calculations.The Bader charge analysis and charge density difference of O_(2) adsorption elucidate the relationship between the electronic distribution and chemisorption energy.The effective barrier analysis further enables to quantitatively estimate the reactivity of H_(2)O_(2) and H2O.We demonstrate unambiguously that the selectivity of H2O formation is boosted as the oxygen vacancy concentration raised.Moreover,the introduction of C into a TiO_(2) with appropriate oxygen vacancies can slightly reduce the effective barrier for H_(2)O_(2) formation and increase the effective barrier for H2O formation leading to a higher activity and selectivity of H_(2)O_(2) formation.Our finding suggests that carbon-doped oxygen vacancy TiO_(2) supported Pd is potential alternative catalyst compared with the Pd/TiO_(2).

A new multi-level algorithm for balanced partition problem on large scale directed graphs

Graph partition is a classical combinatorial optimization and graph theory problem,and it has a lot of applications,such as scientific computing,VLSI design and clustering etc.In this paper,we study the partition problem on large scale directed graphs under a new objective function,a new instance of graph partition problem.We firstly propose the modeling of this problem,then design an algorithm based on multi-level strategy and recursive partition method,and finally do a lot of simulation experiments.The experimental results verify the stability of our algorithm and show that our algorithm has the same good performance as METIS.In addition,our algorithm is better than METIS on unbalanced ratio.