Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Ioanna Fampiou"'
Autor:
Wei J. Chen, Efthimios Kaxiras, Georgios A. Tritsaris, Ioanna Fampiou, Robert A. Hoyt, Matthew M. Montemore
Publikováno v:
Journal of Chemical Information and Modeling. 59:1357-1365
Adsorption energies on surfaces are excellent descriptors of their chemical properties, including their catalytic performance. High-throughput adsorption energy predictions can therefore help accelerate first-principles catalyst design. To this end,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82369463bc3b1966b5534fb886372a4e
https://doi.org/10.1021/acs.jcim.8b00657
https://doi.org/10.1021/acs.jcim.8b00657
Publikováno v:
Faraday discussions. 229
The oxidation of alcohols plays a central role in the valorisation of biomass, in particular when performed with a non-toxic oxidant such as O2. Aerobic oxidation of methanol on gold has attracted attention lately and the main steps of its mechanism
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07a87dabccadcf36d7c4430d28263d7f
https://pubmed.ncbi.nlm.nih.gov/33646205
https://pubmed.ncbi.nlm.nih.gov/33646205
Publikováno v:
The Journal of Physical Chemistry C. 122:24535-24541
Two-dimensional (2D) heterostructures are interesting candidates for efficient energy storage devices due to their high carrier capacity by reversible intercalation. We employ here density function...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9140efbe23f738267a80aaab936c6b8b
https://doi.org/10.1021/acs.jpcc.8b07548
https://doi.org/10.1021/acs.jpcc.8b07548
Autor:
Ioanna Fampiou, Ashwin Ramasubramaniam
Publikováno v:
The Journal of Physical Chemistry C. 119:8703-8710
We investigate support effects on the CO oxidation reaction on graphene–supported Pt13 nanoclusters using first-principles density functional theory calculations. As CO adsorption on Pt13 clusters is found to be substantially stronger than O adsorp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d880f3451312c5604be547ebff76b17
https://doi.org/10.1021/acs.jpcc.5b00029
https://doi.org/10.1021/acs.jpcc.5b00029
Autor:
Ioanna Fampiou, Cynthia M. Friend, Stavros Karakalos, Fang Xu, Robert J. Madix, Fanny Hiebel, Efthimios Kaxiras, Christopher R. O’Connor
Publikováno v:
Physical chemistry chemical physics : PCCP. 20(4)
The water-oxygen-gold interface is important in many surface processes and has potential influence on heterogeneous catalysis. Herein, it is shown that water facilitates the migration of atomic oxygen on Au(110), demonstrating the dynamic nature of s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cd978dce478b6377afb3c04aa0e0214
https://pubmed.ncbi.nlm.nih.gov/29234757
https://pubmed.ncbi.nlm.nih.gov/29234757
Autor:
Ioanna Fampiou, Ashwin Ramasubramaniam
Publikováno v:
The Journal of Physical Chemistry C. 117:19927-19933
Platinum (Pt) nanoclusters on graphene have been shown to possess superior catalytic activity and increased selectivity in a variety of electrochemical reactions compared with bulk Pt electrodes. In this work, we use density functional theory calcula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1d56a05c28a0338cbd17a04601a6ce75
https://doi.org/10.1021/jp403468h
https://doi.org/10.1021/jp403468h
Publikováno v:
Physical Review Letters. 112
Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroism due to the presence of time-reversal symmetry and the absence of inversion symmetry, making them promising candidates for valleytronics. In contrast, in bi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3be56198fd86dea0e122652ea5d14c5e
https://doi.org/10.1103/physrevlett.112.186802
https://doi.org/10.1103/physrevlett.112.186802
Publikováno v:
Physical review letters. 112(18)
Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroism due to the presence of time-reversal symmetry and the absence of inversion symmetry, making them promising candidates for valleytronics. In contrast, in bi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d84e6242a04762e3b445b69bbe94fc9d
https://pubmed.ncbi.nlm.nih.gov/24856713
https://pubmed.ncbi.nlm.nih.gov/24856713
Autor:
Dimitrios Maroudas, Ashwin Ramasubramaniam, Corinne Carpenter, Andre R. Muniz, Augusto Mohr Christmann, Ioanna Fampiou, Lin Hu
Publikováno v:
Applied Physics Letters. 104:141911
We study the elastic response of graphene nanomeshes based on molecular-statics and molecular-dynamics simulations of uniaxial tensile deformation tests. Elastic properties are determined as a function of the nanomesh architecture, namely, the lattic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c5919f77cfa3490374a2623f7cf787e
https://doi.org/10.1063/1.4871304
https://doi.org/10.1063/1.4871304
Publikováno v:
Applied Physics Letters. 100:251906
The elastic properties of edges are among the most fundamental properties of finite two-dimensional (2D) crystals. Using a combination of the first-principles density functional theory calculations and a continuum elasticity model, we present an effi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5308087f34d5af90a84db15d4a15dfef
https://doi.org/10.1063/1.4729940
https://doi.org/10.1063/1.4729940