Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Vaidish Sumaria"'
Publikováno v:
Journal of the American Chemical Society. 145:392-401
Heterogeneous catalysis is key for chemical transformations. Understanding how catalysts' active sites dynamically evolve at the atomic scale under reaction conditions is a prerequisite for accurately determining catalytic mechanisms and predictably
Heterogeneous catalysis is key for chemical transformations. Understanding how catalyst active sites dynamically evolve at the atomic scale under reaction conditions is a prerequisite for accurate determination of catalytic mechanisms and predictably
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d29e7e9898abe83a6263bd86f57baf5d
https://doi.org/10.26434/chemrxiv-2022-6xrws-v2
https://doi.org/10.26434/chemrxiv-2022-6xrws-v2
Heterogeneous catalysis is key for chemical transformations. Understanding how catalyst active sites dynamically evolve at the atomic scale under reaction conditions is a prerequisite for accurate determination of catalytic mechanisms and predictably
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da5e4b6680f05498b0d1f2c60ad54a2c
https://doi.org/10.26434/chemrxiv-2022-6xrws
https://doi.org/10.26434/chemrxiv-2022-6xrws
Publikováno v:
ACS Catalysis, vol 10, iss 16
ACS CATALYSIS, vol 10, iss 16
ACS CATALYSIS, vol 10, iss 16
High coverage structures for CO on Pt(111) and Pt(100) surfaces are studied by density functional theory modeling and compared to high pressure scanning tunneling microscopy experiments. Semilocal ...
Autor:
Vaidish Sumaria, Philippe Sautet
Publikováno v:
Chemical Science, vol 12, iss 47
Chemical Science
Chemical Science
Step and kink sites at Pt surfaces have crucial importance in catalysis. We employ a high dimensional neural network potential (HDNNP) trained using first-principles calculations to determine the adsorption structure of CO under ambient conditions (T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec7acece60e4589cba9dff9c24ed9d77
https://escholarship.org/uc/item/7fx7b7cf
https://escholarship.org/uc/item/7fx7b7cf
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case of chlori
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f36f8c9d0a35f00446517756003b59d
Maximal predictability approach for identifying the right descriptors for electrocatalytic reactions
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite uncertainty and this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b01b5542ec70e2fcf808119435cd05e7
http://arxiv.org/abs/1709.02875
http://arxiv.org/abs/1709.02875
Publikováno v:
The Journal of Chemical Physics. 150:041717
Density functional theory calculations are being routinely used to screen for new catalysts. Typically, this involves invoking scaling relations leading to the Sabatier-type volcano relationship for the catalytic activity, where each leg represents a