@article {304,
	title = {Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study},
	journal = {The Journal of Physical Chemistry C},
	volume = {122},
	year = {2018},
	note = {doi: 10.1021/acs.jpcc.8b02685},
	month = {2018/05/17},
	pages = {10489 - 10494},
	publisher = {American Chemical Society},
	isbn = {1932-7447},
	url = {https://doi.org/10.1021/acs.jpcc.8b02685},
	author = {Valter, Mikael and Busch, Michael and Wickman, Bj{\"o}rn and Gr{\"o}nbeck, Henrik and Baltrusaitis, Jonas and Hellman, Anders}
}
@article {224,
	title = {CH4 and H2S reforming to CH3SH and H2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic study},
	journal = {Catalysis Science \& Technology},
	volume = {7},
	year = {2017},
	month = {2017},
	pages = {3546 - 3554},
	publisher = {The Royal Society of Chemistry},
	abstract = {Direct processing of sour, e.g. containing large amounts of acidic H2S and/or CO2 molecules, natural gas is of direct interest as vast amounts of it are available and accessible but are underutilized. While sour natural gas is still treated using energy-intensive amine absorption/desorption, here we propose and describe a first step in catalytically producing a value added chemical and energy carrier, CH3SH and H2, respectively. For this purpose, we performed Density Functional Theory (DFT) and microkinetic modelling of CH4 and H2S reaction pathways to form CH3SH and H2 as a first step in elucidating complex yet not explored pathways in oxygen-free sour gas reforming. For this purpose, we utilized bare unpromoted and K- or Ni-promoted Mo6S8 clusters. CH4 dissociation was found to be the rate-determining step above 1100 K on Ni-promoted Mo6S8 while H2 formation was the rate-determining step on the bare and K-promoted Mo6S8. At lower reaction temperatures between 800 and 1100 K, CH3SH formation becomes an important step, especially on Ni-Mo6S8. This method presents an interesting route of direct catalytic sour natural gas processing which potentially leads to high-value hydrocarbons, such as ethylene, using CH3SH as a reactive intermediate.},
	isbn = {2044-4753},
	url = {http://dx.doi.org/10.1039/C7CY00857K},
	author = {Taifan, William and Arvidsson, Adam A. and Nelson, Eric and Hellman, Anders and Baltrusaitis, Jonas}
}
@article {64,
	title = {Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles.},
	journal = {Surface Science},
	volume = {640},
	year = {2015},
	note = {CAPLUS AN 2015:594301(Journal; Online Computer File)},
	pages = {45 - 49},
	publisher = {Elsevier B.V.},
	abstract = {The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calcns. within a theor. electrochem. framework.  Both pristine hematite and hematite contg. oxygen vacancies were considered.  The onset potential was detd. to be 1.79 V and 2.09 V vs. the reversible hydrogen electrode (RHE) for the pristine hydroxyl- and oxygen-terminated hematite, resp.  The presence of oxygen vacancies in the hematite surface resulted in pronounced shifts of the onset potential to 3.09 V and 1.83 V, resp.  Electrochem. oxidn. measurements conducted on thin-film hematite anodes, resulted in a measured onset potential of 1.66 V vs.  RHE.  Furthermore, the threshold potential between the hydroxyl- and oxygen-terminated hematite was detd. as a function of pH.  The results indicate that electrochem. water oxidn. on hematite occurs on the oxygen-terminated hematite, contg. oxygen vacancies. [on SciFinder(R)]},
	keywords = {OER hydroxyl oxygen terminated hematite Electrooxidn water DFT},
	isbn = {0039-6028},
	author = {Hellman, Anders and Iandolo, Beniamino and Wickman, Bjoern and Groenbeck, Henrik and Baltrusaitis, Jonas.}
}
