Results for “RuPt” | Engineering Papers

DOE OSTI2020

Materials Data on RuPt by Materials Project

PtRu is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ru2+ is bonded to eight equivalent Pt2- atoms to form distorted RuPt8 hexagonal bipyramids that share corners with sixteen equivalent PtRu8Pt4 cuboctahedra, corners with eight equivalent RuPt8 hexagonal bipyramids, edges with eight equivalent PtRu8Pt4 cuboctahedra, edges with twelve equivalent RuPt8 hexagonal bipyramids, and faces with six equivalent RuPt8 hexagonal bipyramids. All Ru–Pt bond lengths are 2.76 Å. Pt2- is bonded to eight equivalent Ru2+ and four equivalent Pt2- atoms to form PtRu8Pt4 cuboctahedra that share corners with twelve equivalent PtRu8Pt4 cuboctahedra, corners with sixteen equivalent RuPt8 hexagonal bipyramids, edges with eight equivalent PtRu8Pt4 cuboctahedra, edges with eight equivalent RuPt8 hexagonal bipyramids, and faces with ten equivalent PtRu8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Discovery of single-atom alloy catalysts for CO 2 -to-methanol reaction by density functional theory calculations

The transformations of CO 2 molecules into valuable products are of increasing interest due to the negative impact of anthropogenic CO 2 emissions on global warming. The CO 2 -to-methanol hydrogenation is an economically profitable reaction of carbon fixation, but it still steps away from widespread industrialization because of the lack of efficient and selective catalysts. Recently, single-atom alloy (SAA) catalysts have been developed to work remarkably in CO 2 hydrogenation reactions. Doping isolated single atoms into metallic catalyst can dramatically alter the catalytic performance of the host. Here, we have performed a screening discovery on Ru and 6 RuX (X = Fe, Co, Ni, Cu, Ir and Pt) SAAs using density functional theory (DFT) computations. We considered 13 possible elementary reactions in 4 possible reaction pathways on Ru and all RuX surfaces. In the computed mechanisms, we found that the formation of *H 2 COOH and *HCOO intermediates plays a critical role in determining catalysts’ activities. Doping Co and Pt isolated single atoms into Ru surface can thermodynamically and kinetically facilitate these intermediates formation processes, eventually promoting the production of methanol. The combination of weak binding and enhanced charge redistribution on RuCo and RuPt surfaces give them improved catalytic activities over pure Ru. This work will ultimately facilitate the discovery and development of SAAs for CO 2 to methanol, serving as guidance to experiments and theoreticians alike.

25 ENERGY STORAGE↗