Despite the fact that do** nanoparticles into insulating transformer oil has proven to be an
effective method of enhancing its dielectric and electrical properties, it remains unclear how …

In this investigation, the possibility of employing hexagonal boron nitride nanomaterials (h-
BN) as catalysts for nitrogen reduction has been studied using electronic structure …

Since Brønsted acidity is a crucial aspect for the applications of zeolitic materials in
heterogeneous catalysis, great effort was devolved to characterize the number, strength and …

In this paper, density functional theory (DFT) was used to study the possibility of low-
dimensional (2D, 1D, 0D) boron nitride nanomaterials to catalyze acetylene acetate …

The preferred location and the corresponding energetics of zeolite-embedded single metal
atoms and small metal particles are hot topics within active site optimization and catalyst …

We report a thermodynamically feasible mechanism for producing H2 from NH3 using hBN
as a catalyst. 2D catalysts have exceptional surface areas with unique thermal and …

As emerging as highly active metal-free acetylene hydrochlorination catalyst, recently boron
nitride attracted great attentions from both experimental and computational explorations. In …

This thesis collects the research conducted over the three years of my doctoral studies in the
field of computational catalysis. I investigated platinum-modified Beta zeolite for its …