University of Barishal

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421

Journal: Catalysis Today   Publisher: Elsevier  IF:5.3   Quartiles Ranking:Q1

Abstract:
Ceria 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 catalytic reactions 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 molecular dynamics UA-QCMD to investigate the reduction processes of the (1 1 1) and (1 1 0) surfaces of ceria with molecular hydrogen as well as water desorption mechanisms from the surfaces. This simulation demonstrated that when high-energy colliding hydrogen's 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 time quantum chemical methods have been used for such reduction processes.
422 Dr. Apurba Roy , Impact of extratropical cyclones, floods, and wildfires on firms’ financial performance in New Zealand Environmental Economics and Policy Studies ,04 May 2023 Read more
423 Dr. Apurba Roy , Income and floods in New Zealand Environmental Hazards ,10 Nov 2022 Read more
424 Dr. Apurba Roy , Impact of agriculture extension services on technical efficiency of rural paddy farmers in southwest Bangladesh Environmental Challenges ,02 Sep 2025 Read more
425 Dr. Apurba Roy , Sudipa Basu , Determinants of Livelihood Diversification Under Environmental Change in Coastal Community of Bangladesh Asia-Pacific Journal of Rural Development ,26 Aug 2025 Read more
426 Dr. Apurba Roy , Income and extratropical cyclones in New Zealand Journal of Environmental Management ,14 Mar 2022 Read more
427 Dr. Apurba Roy , Assessing socioeconomic vulnerability of cyclone remal-affected coastal communities in Bangladesh Natural Hazards ,05 Dec 2024 Read more
428

Abstract: In this article modeling of dissociative adsorption of hydrogen on Pd (1 1 1) surface by ultra-accelerated quantum chemical molecular dynamics (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 adsorption process, 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.
429

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

Abstract:

Ceria 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 catalytic reactions, 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 molecular dynamics. 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 hydrogen atoms 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 quantum chemistry.
430

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

Abstract:
Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO2 catalyst surface for the first time. The direct observation of dissociative adsorption 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 hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, 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 molecular adsorption 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 metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.