Zobrazeno 1 - 10
of 154
pro vyhledávání: '"Thomas Bligaard"'
Publikováno v:
npj Computational Materials, Vol 6, Iss 1, Pp 1-11 (2020)
Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the m
Externí odkaz:
https://doaj.org/article/49cb2d1a410e45efa84ac22648868d1b
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-7 (2017)
Finding catalyst mechanisms remains a challenge due to the complexity of hydrocarbon chemistry. Here, the authors shows that scaling relations and machine-learning methods can focus full-accuracy methods on the small subset of rate-limiting reactions
Externí odkaz:
https://doaj.org/article/f70daa3691ba4e61869251a1b60cfe88
Autor:
Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard
Publikováno v:
New Journal of Physics, Vol 15, Iss 12, p 125021 (2013)
This paper demonstrates a method for screening transition metal and metal alloy catalysts based on their predicted rates and stabilities for a given catalytic reaction. This method involves combining reaction and activation energies (available to the
Externí odkaz:
https://doaj.org/article/427fb4fca22e4796a40ed3fed8e38b15
Publikováno v:
ACS Catalysis. 13:2341-2350
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34cbc2b725bd278f7870bf3ad0c119a7
https://doi.org/10.1021/acscatal.2c04825
https://doi.org/10.1021/acscatal.2c04825
Autor:
Qiucheng Xu, Aoni Xu, Sahil Garg, Asger B. Moss, Ib Chorkendorff, Thomas Bligaard, Brian Seger
Publikováno v:
Xu, Q, Xu, A, Garg, S, Moss, A, Chorkendorff, I, Bligaard, T & Seger, B 2023, ' Enriching Surface-Accessible CO 2 in the Zero-Gap Anion-Exchange-Membrane-Based CO 2 Electrolyzer ', Angewandte Chemie, vol. 135, no. 3, e202214383 . https://doi.org/10.1002/ange.202214383
Xu, Q, Xu, A, Garg, S, Moss, A, Chorkendorff, I, Bligaard, T & Seger, B 2023, ' Enriching Surface-Accessible CO 2 in the Zero-Gap Anion-Exchange-Membrane-Based CO 2 Electrolyzer ', Angewandte Chemie International Edition, vol. 62, no. 3, e202214383 . https://doi.org/10.1002/anie.202214383
Xu, Q, Xu, A, Garg, S, Moss, A, Chorkendorff, I, Bligaard, T & Seger, B 2023, ' Enriching Surface-Accessible CO 2 in the Zero-Gap Anion-Exchange-Membrane-Based CO 2 Electrolyzer ', Angewandte Chemie International Edition, vol. 62, no. 3, e202214383 . https://doi.org/10.1002/anie.202214383
Zero-gap anion exchange membrane (AEM)-based CO2 electrolysis is a promising technology for CO production, however, their performance at elevated current densities still suffers from the low local CO2 concentration due to heavy CO2 neutralization. He
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a9f5093ba08221ff186b156b67ab4d3
https://orbit.dtu.dk/en/publications/f94dcc15-b9f1-402d-a2d1-065a05b81807
https://orbit.dtu.dk/en/publications/f94dcc15-b9f1-402d-a2d1-065a05b81807
Publikováno v:
Fang, W, Liu, S, Schill, L, Kubus, M, Bligaard, T & Riisager, A 2023, ' On the role of Zr to facilitate the synthesis of diesel and jet fuel range intermediates from biomass-derived carbonyl compounds over aluminum phosphate ', Applied Catalysis B: Environmental, vol. 320, 121936 . https://doi.org/10.1016/j.apcatb.2022.121936
Heterogeneous zeolite/zeotype catalysts are attractive for converting renewable biomass-derived chemicals into transportation fuels by aldol condensation reactions, which provide a simple strategy to improve carbon numbers. Herein, Zr-doped aluminum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::407942eacfd5a4dd32fa98508a8a6e4b
https://orbit.dtu.dk/en/publications/fd44a252-c4d9-42bd-b511-82b51e405fca
https://orbit.dtu.dk/en/publications/fd44a252-c4d9-42bd-b511-82b51e405fca
Autor:
Qiucheng, Xu, Aoni, Xu, Sahil, Garg, Asger B, Moss, Ib, Chorkendorff, Thomas, Bligaard, Brian, Seger
Publikováno v:
Angewandte Chemie (International ed. in English).
Zero-gap anion exchange membrane (AEM)-based CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3c01a6cc02e0c8f73a30d85eac21f9d9
https://pubmed.ncbi.nlm.nih.gov/36374271
https://pubmed.ncbi.nlm.nih.gov/36374271
Publikováno v:
Physical Chemistry Chemical Physics. 22:5969-5975
Many breakthroughs have been achieved in rechargeable aluminum-ion battery technologies in recent years. Most recently, operando X-ray diffraction (XRD) combined with density functional theory (DFT) calculations was reported to study the chloroalumin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0ca3a12398b1e3e2e76f18feef864c5
https://doi.org/10.1039/c9cp06394c
https://doi.org/10.1039/c9cp06394c
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::231489aeec87969d053411582ada2aee
https://doi.org/10.2139/ssrn.4133311
https://doi.org/10.2139/ssrn.4133311
Autor:
José A. Garrido Torres, Verena Streibel, Thomas Bligaard, Frank Abild-Pedersen, Meng Zhao, Kirsten T. Winther, Philomena Schlexer Lamoureux, Michal Bajdich
Publikováno v:
ChemCatChem. 11:3581-3601
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::159dfaf5eac1099c484ced26958b93ec
https://doi.org/10.1002/cctc.201900595
https://doi.org/10.1002/cctc.201900595