Machine learning assisted design of high entropy alloys with desired property
Not Available
Wen, Cheng↗
Engineering topics
Su, Yanjing
Publications and source records attributed to Su, Yanjing.
Hydrogen diffusion and vacancy clusterization in iron
Not Available
Lv, Guocai (ORCID:0000000305329000)↗
A first-principle study of H adsorption and absorption under the influence of coverage
The investigations of interactions between hydrogen and transition metal surfaces are of vital importance to the comprehension of principals involved in many chemical processes. In this work, the influences of coverage on H adsorption and absorption on and in a series of transition metals have been studied. High enough hydrogen coverage is needed to make H absorption much more feasibly. The pre-adsorbed H adatoms can modify H binding energies as well as H absorption energetics and can be felt very deeply in the 2nd-subsurface. In conclusion, surface penetration of atomic H and further diffusion into the bulk can be facilitated, and in turn the resurfacing process of absorbed H is blocked.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis
We report that ammonia synthesis is one of the most studied reactions in heterogeneous catalysis. To date, however, electrochemical N 2 reduction in aqueous systems has proven to be extremely difficult, mainly due to the competing hydrogen evolution reaction (HER). Recently, it has been shown that transition metal complexes based on molybdenum can reduce N 2 to ammonia at room temperature and ambient pressure in a non-aqueous system, with a relatively small amount of hydrogen output. We demonstrate that the non-aqueous proton donor they have chosen, 2,6-lutidinium (LutH + ), is a viable substitute for hydronium in the electrochemical process at a solid surface, since this donor can suppress the HER rate. Finally, we also show that the presence of LutH + can selectively stabilize the *NNH intermediate relative to *NH or *NH 2 via the formation of hydrogen bonds, indicating that the use of non-aqueous solvents can break the scaling relationship between limiting potential and binding energies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗