All-zinc coordinated nickel-complexes as molecular mimics for NiZn catalyst surfaces, a density functional theory study

Julius Hornung; Maximilian Muhr; Christian Gemel; Roland A. Fischer

doi:10.1039/c9dt02005e

All-zinc coordinated nickel-complexes as molecular mimics for NiZn catalyst surfaces, a density functional theory study

Dalton Transactions ◽

10.1039/c9dt02005e ◽

2019 ◽

Vol 48 (31) ◽

pp. 11743-11748 ◽

Cited By ~ 2

Author(s):

Julius Hornung ◽

Maximilian Muhr ◽

Christian Gemel ◽

Roland A. Fischer

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Transition Metal ◽

Density Functional ◽

Nickel Complexes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Catalyst Surfaces

A prospective connection between TM/E (TM = transition metal; E = Al, Ga, Zn) complexes and clusters with the solid-state intermetallic TM/E compounds is presented with respect to the industrially relevant catalytic semihydrogenation of acetylene.

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Exploring the anchoring effect and catalytic mechanism of 3d transition metal phthalocyanine for S8/LiPSs: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2021.149928 ◽

2021 ◽

Vol 558 ◽

pp. 149928

Author(s):

Bin Yu ◽

Qiu He ◽

Yan Zhao

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Catalytic Mechanism ◽

Density Functional Theory Study ◽

Metal Phthalocyanine ◽

Functional Theory ◽

Anchoring Effect

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Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

Catalysis Science & Technology ◽

10.1039/d1cy00302j ◽

2021 ◽

Author(s):

Yogeshwaran Krishnan ◽

Sateesh Bandaru ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Evolution ◽

First Principles ◽

Density Functional ◽

Iron Phosphate ◽

Functional Theory ◽

First Principles Study ◽

Metal Doped ◽

Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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Ability of fullerenes to act as ?6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study

Journal of Computational Chemistry ◽

10.1002/jcc.1138 ◽

2001 ◽

Vol 22 (16) ◽

pp. 1881-1886 ◽

Cited By ~ 7

Author(s):

Sor-Koon Goh ◽

Dennis S. Marynick

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Understanding the Terahertz Spectra of Crystalline Pharmaceuticals: Terahertz Spectroscopy and Solid-State Density Functional Theory Study of (S)-(+)-Ibuprofen and (RS)-Ibuprofen

Journal of Pharmaceutical Sciences ◽

10.1002/jps.22339 ◽

2011 ◽

Vol 100 (3) ◽

pp. 1116-1129 ◽

Cited By ~ 50

Author(s):

Matthew D. King ◽

William D. Buchanan ◽

Timothy M. Korter

Keyword(s):

Density Functional Theory ◽

Solid State ◽

Density Functional ◽

Terahertz Spectroscopy ◽

State Density ◽

Density Functional Theory Study ◽

Functional Theory

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Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

Acta Physica Sinica ◽

10.7498/aps.54.5849 ◽

2005 ◽

Vol 54 (12) ◽

pp. 5849

Author(s):

Zhao Xin-Xin ◽

Tao Xiang-Ming ◽

Chen Wen-Bin ◽

Cai Jian-Qiu ◽

Tan Ming-Qiu

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Surface Density ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Effect of Transition Metal Dopants on Initial Mass Transport in the Dehydrogenation of NaAlH4: Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp301199e ◽

2012 ◽

Vol 117 (1) ◽

pp. 3-14 ◽

Cited By ~ 9

Author(s):

Ali Marashdeh ◽

Jan-Willem I. Versluis ◽

Álvaro Valdés ◽

Roar A. Olsen ◽

Ole Martin Løvvik ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Mass Transport ◽

Density Functional ◽

Initial Mass ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of carbon monoxide adsorption on transition metal doped armchair graphene nanoribbon

Materials Today Proceedings ◽

10.1016/j.matpr.2021.11.078 ◽

2021 ◽

Author(s):

R. Deji ◽

Akarsh Verma ◽

Navjot Kaur ◽

B.C. Choudhary ◽

Ramesh K. Sharma

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Monoxide Adsorption ◽

Metal Doped ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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Density functional theory study on the transition metal atoms encapsulated C20 cage clusters

Materials Research Express ◽

10.1088/2053-1591/aacc89 ◽

2018 ◽

Vol 5 (6) ◽

pp. 065605 ◽

Cited By ~ 12

Author(s):

Zhen Zhao ◽

Zhi Li ◽

Qi Wang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms ◽

C20 Cage

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Transition metal atom doped C2N as catalyst for the oxygen reduction reaction: A density functional theory study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.07.103 ◽

2020 ◽

Vol 45 (51) ◽

pp. 27202-27209

Author(s):

Shangyu Lin ◽

Qingan Qiao ◽

Xin Chen ◽

Rui Hu ◽

Nanjun Lai

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Metal Atom ◽

Density Functional ◽

Reduction Reaction ◽

Transition Metal Atom ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of Epitaxially Strained Monolayer Transition Metal Chalcogenides for Piezoelectricity Generation

ACS Applied Nano Materials ◽

10.1021/acsanm.9b02021 ◽

2019 ◽

Vol 3 (1) ◽

pp. 384-390 ◽

Cited By ~ 2

Author(s):

Yanfu Lu ◽

Susan B. Sinnott

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Metal Chalcogenides ◽

Density Functional Theory Study ◽

Functional Theory ◽

Transition Metal Chalcogenides

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