Theoretical insight into chlorine adsorption on the Fe(100) surface

16 Insight Into Adsorption Thermodynamics

Saving the environment to save the Earth and to make the future of mankind safe is the need of the hour. Over the past several decades, the exponential population and social civilization change, affluent lifestyles and resources use, and continuing progress of the industrial and technologies has been accompanied by a sharp modernization and metropolitan growth. The world is reaching new horizon...

Theoretical study of hydrogen adsorption on the GaN(0001) surface

Ab initio density functional theory, using the B3LYP hybrid functional with all-electron basis sets, has been applied to the adsorption of H on the (0001) surface of wurtzite GaN. For bulk GaN, good agreement is obtained with photoemission and X-ray emission data for the valence band and for the Ga 3d and N 2s shallow core levels. A band gap of Eg = 4.14 eV is computed vs the experimental value...

Adsorption of Tetryl on the Surface of Carbon Nanocone: A Theoretical Investigation

 In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of car...

Mitophagy: New Insight into the Cardiovascular Aging  

An insight into effect of surface functional groups on reactivity of Sphalerite (110) surface with Xanthate collector: a DFT study

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...