scholarly journals Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

2016 ◽  
Vol 18 (21) ◽  
pp. 14205-14215 ◽  
Author(s):  
Marlies Hankel ◽  
Debra J. Searles
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Nitride ◽  
Storage Capacity ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Lithium Storage ◽  
Functional Theory ◽  
Ion Storage ◽  
Li Ion

We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes.

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries

2016 ◽  
Vol 4 (28) ◽  
pp. 10906-10913 ◽  
Author(s):  
Yungang Zhou
Keyword(s):  
Density Functional Theory ◽  
High Performance ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion

In this work, via density functional theory calculations, we explored the interaction of Li with recently synthesized two-dimensional structures, MX (M = Ge, Sn; X = S, Se) sheets, for application in high-performance lithium ion batteries.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

scholarly journals Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

2019 ◽  
Author(s):  
Qitang Fan ◽  
Daniel Martin-Jimenez ◽  
Daniel Ebeling ◽  
Claudio K. Krug ◽  
Lea Brechmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Scanning Probe ◽  
Two Dimensional ◽  
Reaction Step ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Temperature Scanning

Various two-dimensional (2D) carbon allotropes with non-alternant topologies, such as pentaheptites and phagraphene, have been proposed. Predictions indicate that these metastable carbon polymorphs, which contain odd-numbered rings, possess unusual (opto)electronic properties. However, none of these materials has been achieved experimentally due to synthetic challenges. In this work, by using on-surface synthesis, nanoribbons of the non-alternant graphene allotropes, phagraphene and tetra-penta-hepta(TPH)-graphene have been obtained by dehydrogenative C-C coupling of 2,6-polyazulene chains. These chains were formed in a preceding reaction step via on-surface Ullmann coupling of 2,6-dibromoazulene. Low-temperature scanning probe microscopies with CO-functionalized tip and density functional theory calculations have been used to elucidate their structural properties. <br>

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

Lithiation mechanisms and lithium storage capacity of reduced graphene oxide nanoribbons: a first-principles study

2017 ◽  
Vol 5 (10) ◽  
pp. 4912-4922 ◽  
Author(s):  
Kun-Han Lin ◽  
Chin-Lung Kuo
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Storage Capacity ◽  
Density Functional Theory Calculations ◽  
Lithium Storage ◽  
Functional Theory ◽  
Capacity Limits ◽  
Graphene Oxide Nanoribbons ◽  
New Findings ◽  
Reduced Graphene

New findings on the lithiation mechanisms and the achievable Li capacity limits of various types of functional groups on the basal plane and those terminating the edge sites of graphene nanomaterials based on first-principles density functional theory calculations.

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

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