First-principles-informed energy span and microkinetic analysis of ethanol catalytic conversion to 1,3-butadiene on MgO
Boje, Astrid, Taifan, William E, Ström, Henrik, Bu ko, Tomáš, Baltrusaitis, Jonas, Hellman, Anders
Published in Catalysis science & technology (18.10.2021)
Published in Catalysis science & technology (18.10.2021)
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Journal Article
Surface chemistry of carbon dioxide revisited
Taifan, William, Boily, Jean-François, Baltrusaitis, Jonas
Published in Surface science reports (01.12.2016)
Published in Surface science reports (01.12.2016)
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Journal Article
Existence and Properties of Isolated Catalytic Sites on the Surface of β‑Cristobalite-Supported, Doped Tungsten Oxide Catalysts (WO x /β-SiO2, Na-WO x /β-SiO2, Mn-WO x /β-SiO2) for Oxidative Coupling of Methane (OCM): A Combined Periodic DFT and Experimental Study
Kiani, Daniyal, Sourav, Sagar, Taifan, William, Calatayud, Monica, Tielens, Frederik, Wachs, Israel E, Baltrusaitis, Jonas
Published in ACS catalysis (17.04.2020)
Published in ACS catalysis (17.04.2020)
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Journal Article
Spatially Resolved Product Speciation during Struvite Synthesis from Magnesite (MgCO3) Particles in Ammonium (NH4 +) and Phosphate (PO4 3–) Aqueous Solutions
Lu, Baoying, Kiani, Daniyal, Taifan, William, Barauskas, Dovydas, Honer, Kenneth, Zhang, Lihua, Baltrusaitis, Jonas
Published in Journal of physical chemistry. C (11.04.2019)
Published in Journal of physical chemistry. C (11.04.2019)
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Journal Article
Surface chemistry of carbon dioxide revisited
Taifan, William, Boily, Jean-François, Baltrusaitis, Jonas
Published in Surface science reports (01.12.2016)
Published in Surface science reports (01.12.2016)
Get full text
Journal Article
First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on MoS clusters: activity/selectivity of different promoters
Arvidsson, Adam A, Taifan, William, Hellman, Anders, Baltrusaitis, Jonas
Published in Catalysis science & technology (27.08.2019)
Published in Catalysis science & technology (27.08.2019)
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Journal Article
First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo6S8 clusters: activity/selectivity of different promoters
Arvidsson, Adam A, Taifan, William, Hellman, Anders, Baltrusaitis, Jonas
Published in Catalysis science & technology (2019)
Published in Catalysis science & technology (2019)
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Journal Article
Surface chemistry of MgO/SiO2 catalyst during the ethanol catalytic conversion to 1,3-butadiene: in-situ DRIFTS and DFT studyElectronic supplementary information (ESI) available: DRIFT spectra of ethanol and acetaldehyde desorption from pure MgO as well as PBE calculated tabulated frequencies of vapor-phase ethanol, acetaldehyde, crotyl alcohol and crotonaldehyde are available. See DOI: 10.1039/c7cy01556a
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Journal Article
First-principles microkinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethyl sulfide on Mo 6 S 8 clusters: activity/selectivity of different promoters
Arvidsson, Adam A., Taifan, William, Hellman, Anders, Baltrusaitis, Jonas
Published in Catalysis science & technology (27.08.2019)
Published in Catalysis science & technology (27.08.2019)
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Journal Article
CH4 and H2S reforming to CH3SH and H2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic studyElectronic supplementary information (ESI) available: Calculated geometries of Mo6S8, Ni- and K-Mo6S8 are provided in Fig. S1 through S3. Gibbs free energy landscapes for the bare, K- and Ni-promoted Mo6S8 clusters as evaluated at 1200 K are provided in Fig. S4. The coverage of various reaction intermediates on the bare (grey), K-promoted (purple) and Ni-promoted (green) Mo6S8
Taifan, William, Arvidsson, Adam A, Nelson, Eric, Hellman, Anders, Baltrusaitis, Jonas
Year of Publication 14.08.2017
Year of Publication 14.08.2017
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Journal Article