Electrochemical techniques for ammonia synthesis are considered as an encouraging
energy conversion technology to efficiently meet the challenge of nitrogen cycle balance …

The systematic cluster growth (SCG) method is a biased structure search strategy based on
a seeding process for investigating the structural evolution and growth pattern of transition …

Adsorption in porous media has a direct impact on the reserves of fluid in shale gas
reservoirs, but they are rarely studied in combination with molecular simulation and quantum …

The rational use of non-renewable energy sources such as methane (CH 4) has been
considered a promising alternative to several high-value chemicals. Therefore, there is a …

Structural properties of Ag n Rh (n≤ 15) clusters are investigated using a successive growth
algorithm coupled with density functional theory computations. The structures of the clusters …

Metal clusters supported on the substrate is promising nitrogen reduction reaction (NRR)
electrocatalysts due to their diversity and tunable sizes. However, how to rationally select …

Here, we report a theoretical investigation, based on density functional theory calculations,
into the role of the occupation d-states on the adsorption properties of CH4, CO, H2 and …

The structural, electronic and magnetic properties of Ni n@ α-Al 2 O 3 (0001)(with n= 1 to 7)
systems have been studied using density functional theory. Grafting energies, Bader …

Size and structure effects on the oxygen reduction reaction on Pt N clusters with N= 12–13
atoms have been investigated using periodic density functional theory calculations with the …

The geometrical, electronic and catalytic properties of Pt n Ag n (n= 1–7) clusters are
investigated by means of density functional theory (DFT) computations. The ground state …