Zobrazeno 1 - 10
of 27
pro vyhledávání: '"Nitish Govindarajan"'
Autor:
Wanyu Deng, Peng Zhang, Yu Qiao, Georg Kastlunger, Nitish Govindarajan, Aoni Xu, Ib Chorkendorff, Brian Seger, Jinlong Gong
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-8 (2024)
Abstract The electrochemical reduction of CO has drawn a large amount of attention due to its potential to produce sustainable fuels and chemicals by using renewable energy. However, the reaction’s mechanism is not yet well understood. A major deba
Externí odkaz:
https://doaj.org/article/66b3e197ad11402796c8db61cea12f4b
Publikováno v:
PRX Energy, Vol 2, Iss 3, p 033010 (2023)
We present a multiscale approach that couples ab initio microkinetic simulations and two-dimensional (2D) continuum transport models to study electrochemical CO_{2} reduction to CO on Au electrodes in a flow reactor configuration. We find the key par
Externí odkaz:
https://doaj.org/article/9388333cd44e4f7aa4693b4494173f9c
Publikováno v:
Communications Materials, Vol 2, Iss 1, Pp 1-9 (2021)
Understanding how monomers contribute to the properties of polymers is crucial. Here, molecular simulations reveal that polymer networks composed of chemically different monomers have several universal properties, and near-universal elastic moduli.
Externí odkaz:
https://doaj.org/article/a7c4f26cfc184617a168b0bc780a5939
Autor:
Nitish Govindarajan, Evert Jan Meijer
Publikováno v:
Inorganics, Vol 7, Iss 5, p 62 (2019)
Designing catalysts for water oxidation (WOCs) that operate at low overpotentials plays an important role in developing sustainable energy conversion schemes. Recently, a mononuclear ruthenium WOC that operates via metal−ligand radical coupling pat
Externí odkaz:
https://doaj.org/article/cc1726a276714a569c738dc6cde03769
Publikováno v:
ACS Catalysis. 13:5062-5072
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d1e530bb6219d0489dcf2ced18cd10d
https://doi.org/10.1021/acscatal.3c00228
https://doi.org/10.1021/acscatal.3c00228
Autor:
Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan
Metal|water interfaces are central to understanding aqueous phase heterogeneous catalytic processes. However, it is challenging to model the interactions between metal surfaces, adsorbates and the solvent water molecules at the interface. Herein, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::70327018fad930d03d05b2618813434a
https://doi.org/10.26434/chemrxiv-2023-b9mtd
https://doi.org/10.26434/chemrxiv-2023-b9mtd
Publikováno v:
Chem Catalysis. 2:1100-1113
Kolbe electrolysis has been proposed an efficient electrooxidation process to synthesize (un)symmetrical dimers from biomass-based carboxylic acids. However, the reaction mechanism of Kolbe electrolysis remains controversial. In this work, we develop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::775a7610954805a577aba1cf176c6f66
https://doi.org/10.1016/j.checat.2022.02.014
https://doi.org/10.1016/j.checat.2022.02.014
Publikováno v:
The Journal of Physical Chemistry C. 126:5521-5528
The potential of zero charge (U_PZC) is an important quantity of metal-water interfaces that are central in many electrochemical applications. In this work, we use ab initio molecular dynamics (AIMD) simulations to study a large number of (111), (100
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::07baaa4d6d1f38376bb0ec344b18ca8b
https://doi.org/10.1021/acs.jpcc.1c10362
https://doi.org/10.1021/acs.jpcc.1c10362
Publikováno v:
Accounts of Chemical Research. 55:495-503
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d827ce95a30becb8e44f87582d2d597a
https://doi.org/10.1021/acs.accounts.1c00679
https://doi.org/10.1021/acs.accounts.1c00679
Autor:
Wanyu Deng, Yu Qiao, Georg Kastlunger, Nitish Govindarajan, Aoni Xu, Peng Zhang, Ib Chorkendorff, Brian Seger, Jinlong Gong
The electrochemical reduction of CO2 has drawn a large amount of attention due to its potential to produce sustainable fuels and chemicals by using renewable energy. However, the reaction’s mechanism is not yet well understood. A major debate is wh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfbd430a794e75029bae27246e689401
https://doi.org/10.21203/rs.3.rs-2376669/v1
https://doi.org/10.21203/rs.3.rs-2376669/v1