The Al2O3-monolayer sensitivity towards NH3 and PH3 molecule: A DFT Study

Syed Reyaz Hasan; Zaheer Abbas; Md. Shahzad Khan

Volume 8, Issue 1 , February 2023, , Pages 34-40

https://doi.org/10.22090/jwent.2023.08.004

Abstract
  The recent theoretical investigation has advocated the Al2O3 monolayer as a stable atomic configuration. This work deals with the interaction of NH3 and PH3 towards this monolayer configuration. Structural and electronic investigation suggests a strong affinity of the monolayer towards the NH3 and PH3 ...  Read More

Interaction of Crizotinib (as an anti lung cancer drug) on Pure, Boron-Doped, and Carboxylated C60 Fullerene: Based on Density Functional Theory

Ashrafsadat Ghasemi; Mohmmad kia Kiani; fateme ravari

Volume 5, Issue 4 , October 2020, , Pages 369-377

https://doi.org/10.22090/jwent.2020.04.007

Abstract
  Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B), and carboxylated fullerenes (C60COOH) using density ...  Read More

Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

Mohammad Reza Jalali Sarvestani; Roya Ahmadi

Volume 5, Issue 1 , January 2020, , Pages 34-44

https://doi.org/10.22090/jwent.2020.01.003

Abstract
  This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic ...  Read More

The adsorption of sulfur dioxide and ozone molecules on boron nitride nanotubes: A DFT study

Amirali Abbasi

Volume 4, Issue 2 , April 2019, , Pages 147-156

https://doi.org/10.22090/jwent.2019.02.006

Abstract
  Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO2 and O3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, ...  Read More

Study of Adsorption of H2 and CO2 on Distorted Structure of MOF-5 Framework; A Comprehensive DFT Study

Mehrzad Arjmandi; Majid Peyravi; Mahdi Pourafshari Chenar; Mohsen Jahanshahi; Abolfazl Arjmandi

Volume 3, Issue 1 , January 2018, , Pages 70-80

https://doi.org/10.22090/jwent.2018.01.007

Abstract
  To investigate the adsorption property of H2 and CO2 on the organic ligand of C-MOF-5 (H2BDC) and T-MOF-5 (ZnO-doped H2BDC (ZnO-H2BDC)), Density functional theory (DFT) method was performed. First, the adsorption of ZnO on H2BDC resulted in examining binding energies, the charge transfer, density of ...  Read More