Deltin 7

Deltin 7

Department of Physics

Publications

  1. Home
  2. Publications

Publications

Sl. Details
41

Abstract: In this article modeling of  of hydrogen on Pd (1 1 1) surface by ultra-accelerated quantum chemical  (UA-QCMD) was reported for the better understanding of the role of hydrogen vacancy for the dissociative adsorption of hydrogen. Here we have demonstrated and examined the isolated steps of hydrogen dissociative adsorption on Pd (1 1 1) surface. The direct observations of dissociative adsorption of hydrogen on Pd (1 1 1) surface (different vacancy models) were successfully simulated. From the analysis of the change of electronic structures and the dynamics of dissociative , we can conclude that divacancy sites are inactive for dissociative adsorption of hydrogen on Pd (1 1 1) surface. Our findings suggest that H2 dissociation on Pd (1 1 1) requires an ensemble of at least three hydrogen vacancies.
42

Applied Surface Science (Elsevier)  Rank =Q1,  IF= 7.21 

Abstract:

 plays an important role in catalysis, due to its ability to store and release oxygen depending on the condition present in the catalyst environment. To analyze the role of ceria in , it is necessary to know the details of the interaction of ceria surface with environmentally sensitive molecules. This study was conducted using ultra accelerated quantum chemical . Its purpose was to investigate the reduction process of the (1 1 1) and (1 1 0) surfaces of ceria with atomic hydrogen as well as water desorption mechanisms from the surfaces. This simulation demonstrated that when a high-energy colliding  are adsorbed on the ceria, it pulls up an O atom from the ceria surfaces and results in the formation of a H2O molecule. This is the first dynamics simulation related to such reduction processes based on .
43

Journal:Applied Surface Science (Elsevier) , Rank =Q1, IF= 7.21 

Abstract:
Ultra accelerated quantum chemical  (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO2  for the first time. The direct observation of  of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO2 catalyst surface was simulated. The diffusion of the  in the gas phase explains the high reactivity observed in the hydrogen spillover process. , change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the  on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the  dispersions and hence increasing the rate of hydrogen spillover reaction.
44

Journal: Journal of Physical Chemistry C, Rank= Q1, IF= 3.2

Abstract:Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO2 via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO2 molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.
45

Journal: Journal of Physical Chemistry C, Rank: Q1, IF=3.2

Abstract:The hydrogen spillover mechanism has earned intensive interest in the past decades because it plays a vital role in emerging technologies for the reduction of NOx in automobile exhausts. Hydrogen spillover arises in hydrogen-catalyzed reactions on a supported metal catalyst. In the present study, we applied quantum chemical molecular dynamics (QCMD) to investigate the mechanism of the hydrogen spillover process on a Pt/γ-Al2O3 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen and diffusion of hydrogen on a Pt/γ-Al2O3 catalyst surface were successfully investigated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover mechanism.
46 Md Lokman Hossen, PhD (USA) , M.L. Hossen, P. Baral, "Interplay of Coronavirus Spike Protein with the Human Receptors," Barishal Deltin 7 Aviator গেম টাকা ইনকাম Journal of Science and Engineering, vol. 9, pp. 1-18, Jun 2024. ,Jun 2024
47 Md Lokman Hossen, PhD (USA) , F. Rahman, S. Halder, S. Rahman, and M. L. Hossen, "Investigating the Therapeutic Ability of Novel Antimicrobial Peptide Dendropsophin 1 and Its Analogues through Membrane Disruption and Monomeric Pore Formation," The Journal of Physical Chemistry B, vol. 129, no. 12, pp. 3171-3182, Feb 2025. ,Feb 2025