Metal–bipyridine complexes as electrocatalysts for the reduction of CO2: a density functional theory study

The transition metal determines the catalytic activity of M(bpy)(CO)4. Re(bpy)(CO)4 and Mn(bpy)(CO)4 exhibit better catalytic activity due to the weaker adsorption strength of CO.

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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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Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(21)63823-8 ◽

2021 ◽

Vol 42 (10) ◽

pp. 1659-1666

Author(s):

Zhongjing Deng ◽

Xingqun Zheng ◽

Mingming Deng ◽

Li Li ◽

Li Jing ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Transition Metal ◽

Density Functional ◽

Hydrogen Oxidation ◽

Density Functional Theory Calculation ◽

Oxidation Reactions ◽

Functional Theory ◽

Single Atoms ◽

Theory Calculation

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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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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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Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

Catalysts ◽

10.3390/catal1010018 ◽

2011 ◽

Vol 1 (1) ◽

pp. 18-39 ◽

Cited By ~ 33

Author(s):

Min Gao ◽

Andrey Lyalin ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Support Effects

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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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Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

New Journal of Chemistry ◽

10.1039/c9nj04808a ◽

2019 ◽

Vol 43 (48) ◽

pp. 19308-19317 ◽

Cited By ~ 5

Author(s):

Zhao Liang ◽

Chao Liu ◽

Mingwei Chen ◽

Xiaopeng Qi ◽

Pramod Kumar U. ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Reaction Mechanism ◽

Dft Calculations ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Graphene ◽

Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

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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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