Density Functional Calculations of the Hydrogen Adsorption on Transition Metals and Their Alloys. An Application to Catalysis†

Langmuir ◽  
1999 ◽  
Vol 15 (18) ◽  
pp. 5773-5780 ◽  
Author(s):  
S. Romanowski ◽  
W. M. Bartczak ◽  
R. Wesołkowski
Keyword(s):  
Transition Metals ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption

Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials

2021 ◽  
Vol 20 (04) ◽  
pp. 359-375
Author(s):  
Muhammad Yasir Mehboob ◽  
Fakhar Hussain ◽  
Riaz Hussain ◽  
Shaukat Ali ◽  
Zobia Irshad ◽  
...  
Keyword(s):  
Transition Metals ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Chemical Hardness ◽  
Hydrogen Storage Materials ◽  
Late Transition Metals ◽  
Storage Materials ◽  
Late Transition ◽  
Cu And Zn

Hydrogen is considered as one of the attractive environmentally friendly materials with zero carbon emission. Hydrogen storage is still challenging for its use in various energy applications. That’s why hydrogen gained more and more attention to become a major fuel of today’s energy consumption. Therefore, nowadays, hydrogen storage materials are under extensive research. Herein, efforts are being devoted to design efficient systems which could be used for future hydrogen storage purposes. To this end, we have employed density functional theory (DFT) to optimize the geometries of the designed inorganic Al[Formula: see text]N[Formula: see text] nanoclusters with transition metals (Fe, Co, Ni, Cu and Zn). Various positions of metal encapsulated Al[Formula: see text]N[Formula: see text] are examined for efficient hydrogen adsorption. After adsorption of H2 on late transition metals encapsulated Al[Formula: see text]N[Formula: see text] nanocluster, different geometric parameters like frontier molecular orbitals, adsorption energies and nature bonding orbitals have been performed for exploring the potential of metal encapsulated for hydrogen adsorption. Moreover, molecular electrostatic potential (MEP) analysis was also performed in order to explore the different charge separation upon H2 adsorption on metals encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters. Also, global indices of reactivity like ionization potential, electron affinity, electrophilic index, chemical softness and chemical hardness were also examined by using DFT. The adsorption energy results suggested encapsulation of late transition metals in Al[Formula: see text]N[Formula: see text] nanocage efficiently enhancing the adsorption capability of Al[Formula: see text]N[Formula: see text] for hydrogen adsorption. Results of all analysis suggested that our designed systems are efficient candidates for hydrogen adsorption. Thus, we recommended a novel kind of systems for hydrogen storage materials.

Interaction of magnesium hydride clusters with Nb doped MgO additive studied by density functional calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61200-61206 ◽  
Author(s):  
K. S. Sandhya ◽  
D. Pukazhselvan ◽  
Duncan Paul Fagg ◽  
Nobuaki Koga
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Magnesium Hydride ◽  
Adsorption Behaviour

The hydrogen adsorption behaviour of MgO differs significantly to that of Nb doped MgO, draws new promising applications in hydrogen storage and catalysis.

scholarly journals Density functional calculations on first‐row transition metals

1994 ◽  
Vol 101 (9) ◽  
pp. 7729-7737 ◽  
Author(s):  
Thomas V. Russo ◽  
Richard L. Martin ◽  
P. Jeffrey Hay
Keyword(s):  
Transition Metals ◽  
Density Functional Calculations ◽  
Density Functional

A New Pathway for Activation of C - C and C - H Bonds by Transition Metals in the Gas Phase

2005 ◽  
Vol 58 (2) ◽  
pp. 82 ◽  
Author(s):  
Dongju Zhang ◽  
Ruoxi Wang ◽  
Rongxiu Zhu
Keyword(s):  
Transition Metals ◽  
Gas Phase ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Bond Activation ◽  
Level Density ◽  
Elimination Mechanism ◽  
Activation Of Hydrocarbons ◽  
High Level ◽  
H2 Elimination

C–H and C–C bond activation of hydrocarbons at metal centres are of fundamental importance in biochemistry, organometallic chemistry, and catalysis. The present work aims to search for novel mechanisms for activation of C–C and C–H bonds by transition metals in the gas phase. Using high-level density functional calculations, we systemically studied the reactions of Ti+, V+, and Fe+ with ethane, and proposed new pathways of C–C and C–H bond activation—concerted activation of C–C and C–H bonds, and 1,2-H2 elimination. These two pathways clearly differ from the general addition–elimination mechanism.

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