The oxygen evolution reaction (OER) activity of pristine NiOOH is enhanced by doping with Fe. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the precise {role|function|part} of Fe {is still|continues to be} {being|becoming|getting} debated. {Here|Right here}, we {use the|make use of the} first-principles DFT+U {approach|method|strategy} to study {three|3} {different|various|distinct|diverse|unique|distinctive} {types of|kinds of|varieties of|forms of|sorts of} active {sites|websites|web sites|internet sites|web-sites|web pages}: {one|1|a single|one particular} on pristine {and the|and also the|as well as the|along with the|plus the} other two on Fe-doped NiOOH monolayers to account for the direct and indirect roles of Fe. To {compare|evaluate|examine} the activity {of the|from the|in the|on the|with the|of your} active {sites|websites|web sites|internet sites|web-sites|web pages}, we {consider|think about|contemplate|take into account|look at|take into consideration} two mechanisms of OER {based on|according to|depending on|determined by} the {source|supply} of O-O bond formation. Our {results|outcomes|final results|benefits} show that the mechanism involving the coupling of lattice oxygen is {generally|usually|typically|normally|commonly|frequently} {more|much more|a lot more|far more|additional|extra} favorable than water nucleophilic attack on lattice oxygen. On doping with Fe, the overpotential of NiOOH is {reduced|decreased|lowered} by 0.33 V in {excellent|superb|outstanding|exceptional|great|fantastic} agreement with experimental findings. Introducing Fe at active {sites|websites|web sites|internet sites|web-sites|web pages} {results|outcomes|final results|benefits} in {different|various|distinct|diverse|unique|distinctive} {potential|possible|prospective} {determining|figuring out} {steps|actions|measures|methods} (PDS) {in the|within the|inside the} two mechanisms, whereas Ni {sites|websites|web sites|internet sites|web-sites|web pages} in pristine and Fe-doped NiOOH {have the|possess the} {same|exact same|identical|very same|similar} PDS {regardless of|no matter|irrespective of} the mechanism. The Fe {sites|websites|web sites|internet sites|web-sites|web pages} {not only|not just|not merely|not simply} {have the|possess the} lowest overpotential {but also|but additionally|but in addition} {decrease|reduce|lower} the overpotential for Ni {sites|websites|web sites|internet sites|web-sites|web pages}. Buy870196-80-8 866862-25-1 site PMID:24563649
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