Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Maxim Shishkin"'
Autor:
Maxim Shishkin, Hirofumi Sato
Publikováno v:
The Journal of Physical Chemistry C. 125:1531-1543
Evaluation of electrochemical properties of cathodes of alkali-ion batteries in good agreement with experimental measurements, while avoiding empirical fitting is a highly desirable goal in materia...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22f48ab29933bb6e2b59d380df2ce8fd
https://doi.org/10.1021/acs.jpcc.0c09344
https://doi.org/10.1021/acs.jpcc.0c09344
Autor:
Wataru Ota, Koichi Yamashita, Hirofumi Sato, Shotaro Muratsubaki, Hiroo Onuma, Maxim Shishkin, Kei Kubota, Satoshi Yasuno, Shinichi Komaba
Publikováno v:
Journal of Materials Chemistry A. 9:11187-11200
Graphite is commonly known as a layered material to accommodate alkali metal ions between graphene layers and is used as a negative electrode material of most Li-ion batteries and for developing K-ion batteries. Phase evolution of graphite during che
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::265486a1148f946ed4bbcad8c098a0b8
https://doi.org/10.1039/d0ta12607a
https://doi.org/10.1039/d0ta12607a
Publikováno v:
Chemistry of Materials. 30:1257-1264
Dopants are known to modify structural, electronic, chemical, and other properties of materials; therefore, analysis of doping effects is of great interest in the fields of fundamental and applied science. However, in many functional materials, parti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d6c0096d2297fb2903cabc792b23212
https://doi.org/10.1021/acs.chemmater.7b04394
https://doi.org/10.1021/acs.chemmater.7b04394
Autor:
Hirofumi Sato, Maxim Shishkin
Publikováno v:
The Journal of Physical Chemistry C. 121:20067-20074
The free energies of thermal decomposition and hydration of Na2Fe2(SO4)3, used as a high operating potential Na-ion battery cathode material (3.8 V), are calculated with the help of the DFT+U method, augmented by magnetic exchange term. In addition,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7682d5f2ef81d1411261010c97c9453
https://doi.org/10.1021/acs.jpcc.7b02479
https://doi.org/10.1021/acs.jpcc.7b02479
Autor:
Maxim, Shishkin, Hirofumi, Sato
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal.
submitted as Erratum.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c85f5bc9b43af0a3af3a4b2aaefdddaa
https://pubmed.ncbi.nlm.nih.gov/28895556
https://pubmed.ncbi.nlm.nih.gov/28895556
Autor:
Maxim Shishkin, Tom Ziegler
Publikováno v:
Phys. Chem. Chem. Phys.. 16:1798-1808
The first principles modeling of electrochemical reactions has proven useful for the development of efficient, durable and low cost solid oxide full cells (SOFCs). In this account we focus on recent advances in modeling of structural, electronic and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::60a75d1b597be8445446d6cf297974c4
https://doi.org/10.1039/c3cp53943a
https://doi.org/10.1039/c3cp53943a
Autor:
Maxim Shishkin, Tom Ziegler
Publikováno v:
The Journal of Physical Chemistry C. 117:7086-7096
Carbon removal from the anode triple-phase boundary (TPB) of solid oxide fuel cells (SOFCs) by adsorbed water molecules has been studied by density functional theory (DFT). We evaluated the energy pathways of water adsorption with subsequent oxidatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::920870c1e97dedb710bc8f7b7eadeda5
https://doi.org/10.1021/jp312485q
https://doi.org/10.1021/jp312485q
Autor:
Michael Hävecker, Maxim Shishkin, Dimitris K. Niakolas, Michalis Athanasiou, Spyridon Zafeiratos, Tom Ziegler, Stylianos G. Neophytides, Robert Schlögl, Rosa Arrigo, Detre Teschner, Axel Knop-Gericke, Vasiliki Papaefthimiou, Yeuk Ting Law
Publikováno v:
Advanced Energy Materials. 3:762-769
Solid oxide fuel cells (SOFCs) have grown in recognition as a viable technology able to convert chemical energy directly into electricity, with higher effi ciencies than conventional thermal engines. Direct feeding of the SOFCs anode with hydrocarbon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::849a25fd41e40f4effe07b9bbc12c977
https://doi.org/10.1002/aenm.201200727
https://doi.org/10.1002/aenm.201200727
Autor:
Maxim Shishkin, Hirofumi Sato
Publikováno v:
Physical Review B. 93
The accuracy of $\mathrm{DFT}+U$ calculations, applied to the study of electronic structure and energetics of strongly correlated materials, heavily depends on $U$ parameters, chosen for adequate treatment of $d$ and $f$ states. Computational evaluat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf67b96ed26318557a70ec76bc70c1c3
https://doi.org/10.1103/physrevb.93.085135
https://doi.org/10.1103/physrevb.93.085135
Autor:
Maxim Shishkin, Tom Ziegler
Publikováno v:
Surface Science. 606:1078-1087
The (100), (110) and (111) surfaces of rhombohedral phase BaCeO 3 perovskite with two kinds of surface terminations are investigated using a periodic DFT + U method. We show that the lowest energy for surface formation via crystal cutting (cleavage e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39f8067400bfd3cbade95b2829db24ca
https://doi.org/10.1016/j.susc.2012.03.003
https://doi.org/10.1016/j.susc.2012.03.003