Density functional theory study of sulfur tolerance of CO adsorption and dissociation on Rh–Ni binary metals

The SiO2 supported bimetallic Ni–Ru particles: A good sulfur-tolerant catalyst for methanation reaction

“…The presence of second element like W, alkali or noble metals (Ru, Rh) provides a first reasonable way to design the catalyst with better sulfur-tolerance than the supported monometallic nickel-based catalyst, as these additive metals change their properties [21,22]. For example, Diaź et al had reported that the addition of alkali elements like Li, K and Na into Ni/SiO 2 not only changed its electronic property, but also blocked some parts of surface Ni sites to limit the adsorption of http://dx.doi.org/10.1016/j.cej.2014.08.079 1385-8947/Ó 2014 Elsevier B.V. All rights reserved.…”

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

“…This was attributed to the effect of Ni on the bimetallic catalysts which mitigates the repulsion of the adsorbed sulfur with the transition state structure during the CO dissociation. In fact, the repulsion between the adsorbed sulfur and the stretched CO molecule leads to higher reaction barriers than on the clean rhodium surfaces [62]. In the case of Fischer-Tropsch reaction poisoning, DFT calculations allowed to explain the effect of the Pt and Ru promoters in the prevention of the Co catalyst deactivation by carbon deposition at the catalyst surface in the reaction of CO hydrogenation.…”

“…DFT calculations have been also used with success in the explanation of the catalyst deactivation by carbon deposition or sulfur [61,62,82]. Within such works, Zhang et al [61] studied the co-adsorption of CO and S species on the Rh(111) surface and found that the chemisorption of each species is not significantly influenced by the chemisorption of the other species.…”

“…The high stability of the sulfur containing adsorbates was suggested to deactivate the catalyst. Lee et al [62] investigated by DFT the effect of adding Ni in the improvement of the sulfur tolerance of a Rh catalyst for the reaction of CO dissociation. In their calculations, they compared the adsorption and dissociation of CO on bimetallic RhNi(111) catalysts having compositions Rh1Ni2 and Rh2Ni1 with those on pure Ni(111) and Rh(111) surfaces.…”

First principles investigation of NO2 and SO2 adsorption on γ-Al2O3 supported mono- and diatomic metal clusters

“…Alloys have long been known to display superior qualities in comparison to their constituents for diverse purposes. [31][32][33] Tang and Trout found that the addition of Rh and Pd to a clean Pt(111) surface signicantly improved NO chemisorption. 27 In a recent study, 28 RhPt-containing catalysts were shown to improve NO x reducibility without negatively affecting the storage capacity.…”