Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom: Density functional theory

2018 ◽  
Vol 457 ◽  
pp. 735-744 ◽  
Author(s):  
Huanhuan Li ◽  
Yong Wu ◽  
Lei Li ◽  
Yinyan Gong ◽  
Lengyuan Niu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Photocatalytic Ability ◽  
Atom Density

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

A DFT + U computational study on stoichiometric and oxygen deficient M–CeO2 systems (M = Pd1, Rh1, Rh10, Pd10 and Rh4Pd6)

2014 ◽  
Vol 16 (41) ◽  
pp. 22588-22599 ◽  
Author(s):  
YongMan Choi ◽  
M. Scott ◽  
T. Söhnel ◽  
Hicham Idriss
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Computational Study ◽  
Dissociative Adsorption ◽  
Functional Theory ◽  
Spin Polarized ◽  
Adsorption Processes

Molecular and dissociative adsorption processes of ethanol on stoichiometric and O-defected CeO2(111) surfaces alone as well as in the presence of one metal atom (Pd or Rh) are studied using spin-polarized density functional theory (DFT) with the GGA + U method (Ueff = 5.0 eV).

scholarly journals A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

2017 ◽  
Vol 46 (19) ◽  
pp. 6202-6211 ◽  
Author(s):  
M. Spivak ◽  
V. Arcisauskaite ◽  
X. López ◽  
J. E. McGrady ◽  
C. de Graaf
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Capping Ligands

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping

2020 ◽  
Vol 22 (10) ◽  
pp. 5765-5773 ◽  
Author(s):  
Xu Zhao ◽  
Ranzhuo Huang ◽  
Tianxing Wang ◽  
Xianqi Dai ◽  
Shuyi Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Density Functional ◽  
Transition Metal Atom ◽  
Functional Theory ◽  
Semiconducting Properties

Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied.

Butadiene as a ligand in open sandwich compounds

2018 ◽  
Vol 20 (8) ◽  
pp. 5683-5691 ◽  
Author(s):  
Qunchao Fan ◽  
Jia Fu ◽  
Huidong Li ◽  
Hao Feng ◽  
Weiguo Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Atom ◽  
Density Functional ◽  
Central Metal Atom ◽  
Central Metal ◽  
Tetrahedral Coordination ◽  
Functional Theory ◽  
Metal Structures ◽  
Sandwich Compounds

Density functional theory shows the lowest energy bis(butadiene)metal structures (C4H6)2M (M = Ti to Ni) to have a staggered orientation of the two butadiene ligands corresponding to a tetrahedral coordination of the central metal atom.

Single-metal-atom catalysts supported on graphdiyne catalyze CO oxidation

2021 ◽  
Author(s):  
Chunyan Sun ◽  
Simin Huang ◽  
Mengru Huang ◽  
Xiangrui Zhang ◽  
Shusheng Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Van Der Waals ◽  
Single Atom ◽  
Oxidation Activity ◽  
Functional Theory

CO oxidation by four M@GDY single-atom catalysts (M = Pt, Rh, Cu, and Ni) is studied by van der Waals density functional theory. The non-noble Cu@GDY exhibits a CO oxidation activity comparable to the noble Rh@GDY and Pt@GDY, while Ni@GDY does not.

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