Morphology of MoP catalyst under hydrogenation conditions: A DFT based thermodynamics study

Mechanistic Insights into Selective CO2 Conversion via RWGS on Transition Metal Phosphides: A DFT Study

“…3 Also, a recent ab initio thermodynamic study found that H maintains high saturation coverage (∼4 ML) during hydrotreating conditions on different facets of the MoP surface with low H 2 activation barriers. 24 Further theoretical evidence of H stability was reported by Liu et al, on Ni 2 P (0001), with better HER activity compared to noble metals. 9 Motivated by the findings of effective usability of Mocarbide catalysts in RWGS and CO 2 hydrogenation reactions, in the present work, we have used a DFT-based mechanistic study to explore the potentiality of TMPs, namely MoP (0001) and Ni 2 P (0001) surfaces, for the RWGS reaction.…”

“…Another interesting feature of TMPs is attributed to its hydrotreating abilities which favor easier H 2 dissociation on catalyst surface. ,− A hydrogen-rich environment is typically required during RWGS and the CO 2 hydrogenation reaction process and has been found to occur efficiently on noble metal (Ru, Rh, and Pt) catalyst surfaces . Also, a recent ab initio thermodynamic study found that H maintains high saturation coverage ( ∼ 4 ML) during hydrotreating conditions on different facets of the MoP surface with low H 2 activation barriers . Further theoretical evidence of H stability was reported by Liu et al, on Ni 2 P (0001), with better HER activity compared to noble metals …”

“…Additionally, strong oxygen to phosphorus interaction on nickel phosphide Ni 2 P (001) catalyst has been shown to facilitate the direct water gas shift reaction . Another interesting feature of TMPs is attributed to its hydrotreating abilities which favor easier H 2 dissociation on catalyst surface. ,− A hydrogen-rich environment is typically required during RWGS and the CO 2 hydrogenation reaction process and has been found to occur efficiently on noble metal (Ru, Rh, and Pt) catalyst surfaces . Also, a recent ab initio thermodynamic study found that H maintains high saturation coverage ( ∼ 4 ML) during hydrotreating conditions on different facets of the MoP surface with low H 2 activation barriers .…”

Non-Negligible Oxygen Atoms in Transition Metal Phosphides: Research on the Role of Oxygen in Hydrodechlorination

“…With the continuous development of organic chemistry, chloride now has played an indelible role in industrial applications. , However, the harm to the human and the environment caused by chlorides have also prompted us to exploit advanced degradation catalysts. , Among the most researched catalysts today, transition metal phosphides (TMPs) have good chemical stability and electrical conductivity and are expected to replace expensive noble metals. − Therefore, TMPs have become promising catalysts in the hydrodechlorination (HDC) reaction. MoP, in particular, has become a research hotspot because of its single crystal structure and mature research system. − Also, due to the large radius of P, the strength of Mo is reduced when it enters the metal lattice, leading to the instability of the lattice structure . These make the surface of MoP have potential coordination unsaturation sites, promoting further exploration in the hydrorefining, − electrocatalysis, − and other reactions of MoP.…”

“…9−11 Also, due to the large radius of P, the strength of Mo is reduced when it enters the metal lattice, leading to the instability of the lattice structure. 12 These make the surface of MoP have potential coordination unsaturation sites, promoting further exploration in the hydrorefining, 13−16 electrocatalysis, 17−19 and other reactions of MoP.…”