A DFT study of chlorine coverage over late transition metals and its implication on 1,2-dichloroethane hydrodechlorination

2018 ◽  
Vol 8 (6) ◽  
pp. 1555-1563 ◽  
Author(s):  
Lang Xu ◽  
Eric E. Stangland ◽  
Manos Mavrikakis
Keyword(s):  
Transition Metals ◽  
Phase Diagrams ◽  
Dft Study ◽  
Late Transition Metals ◽  
Late Transition

Chlorine coverage and its impact on 1,2-dichloroethane hydrodechlorination over ten late transition metals, predicted using DFT-based phase diagrams.

scholarly journals Differences between the elimination of early and late transition metals: DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes

2017 ◽  
Vol 8 (3) ◽  
pp. 2413-2425 ◽  
Author(s):  
Jiandong Guo ◽  
Xi Deng ◽  
Chunyu Song ◽  
Yu Lu ◽  
Shuanglin Qu ◽  
...  
Keyword(s):  
Transition Metals ◽  
Bond Formation ◽  
Reductive Elimination ◽  
Dft Study ◽  
Late Transition Metals ◽  
Late Transition ◽  
Elimination Pathway ◽  
Back Donation

A DFT study demonstrates that titanium is capable of promoting C–N bond formation via an unconventional reductive elimination pathway featuring back-donation (REBD).

Transmetalation Reactions from Fischer Carbene Complexes to Late Transition Metals: A DFT Study

2008 ◽  
Vol 14 (35) ◽  
pp. 11222-11230 ◽  
Author(s):  
Israel Fernández ◽  
María J. Mancheño ◽  
Rubén Vicente ◽  
Luis A. López ◽  
Miguel A. Sierra
Keyword(s):  
Transition Metals ◽  
Dft Study ◽  
Fischer Carbene Complexes ◽  
Carbene Complexes ◽  
Fischer Carbene ◽  
Late Transition Metals ◽  
Late Transition

Organic synthesis with the most abundant transition metal–iron: from rust to multitasking catalysts

2021 ◽  
Author(s):  
Sujoy Rana ◽  
Jyoti Prasad Biswas ◽  
Sabarni Paul ◽  
Aniruddha Paik ◽  
Debabrata Maiti
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Organic Synthesis ◽  
Present Review ◽  
Synthetic Chemistry ◽  
Late Transition Metals ◽  
Iron Chemistry ◽  
Late Transition

The promising aspects of iron in synthetic chemistry are being explored for three-four decades as a green and eco-friendly alternative to late transition metals. This present review unveils these rich iron-chemistry towards different transformations.

Fe2CS2 MXene: a promising electrode for Al-ion batteries

Nanoscale ◽  
2020 ◽  
Vol 12 (9) ◽  
pp. 5324-5331 ◽  
Author(s):  
Sangjin Lee ◽  
Sung Chul Jung ◽  
Young-Kyu Han
Keyword(s):  
Transition Metals ◽  
Ion Transport ◽  
Fold Increase ◽  
Late Transition Metals ◽  
Late Transition

Using late transition metals and sulfur termination groups for MXene leads to 104-fold increase in Al-ion transport and 2.2-fold increase in Al-ion capacity, respectively.

PNP-Pincer-Type Phosphaalkene Complexes of Late Transition Metals

2016 ◽  
Vol 16 (5) ◽  
pp. 2314-2323 ◽  
Author(s):  
Fumiyuki Ozawa ◽  
Yumiko Nakajima
Keyword(s):  
Transition Metals ◽  
Late Transition Metals ◽  
Late Transition

scholarly journals Multiple Bonding Involving Late Transition Metals. The Case of a Silver−Oxo Complex.

2000 ◽  
Vol 39 (6) ◽  
pp. 1336-1336
Author(s):  
Thomas R. Cundari ◽  
Jeremy N. Harvey ◽  
Thomas R. Klinckman ◽  
Wentao Fu
Keyword(s):  
Transition Metals ◽  
Late Transition Metals ◽  
Multiple Bonding ◽  
Late Transition

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.

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