Combinatorial Design and Computational Screening of Two-Dimensional Transition Metal Trichalcogenide Monolayers: Toward Efficient Catalysts for Hydrogen Evolution Reaction

Abstract

Recent experiments showed that some layered ternary transition metal trichalcogenide compounds are efficient catalysts for the hydrogen evolution reaction (HER). Motivated by these, we have combinatorially designed and computationally screened, through an efficient, automated approach based on density functional theory, single layers of such compounds, including those not reported in widely used crystal structure database like the International Crystal Structure Database (ICSD), for their efficiency as HER catalysts. On the basis of our theoretical prediction of overpotentials determined from the reaction coordinate mapping corresponding to the HER mechanism, 13 of these compounds are found to be promising catalysts, out of which three are suggested to be as efficient as platinum, the best known HER catalyst to date.

Active Sites of Single-Atom Iron Catalyst for Electrochemical Hydrogen Evolution

“…R enewable energy like solar and wind has been regarded as the most promising source in solving the forthcoming energy crisis and environmental issues. 1,2 In fact, this energy is inherently intermittent and is seriously affected by the time and region. 3 Water electrolysis driven to produce hydrogen fuel with high energy density has been considered as an ideal way to store and convert the renewable energy into chemical energy.…”

“…Renewable energy like solar and wind has been regarded as the most promising source in solving the forthcoming energy crisis and environmental issues. , In fact, this energy is inherently intermittent and is seriously affected by the time and region . Water electrolysis driven to produce hydrogen fuel with high energy density has been considered as an ideal way to store and convert the renewable energy into chemical energy. , Alkaline water electrolysis could provide a suitable safety and high-purity hydrogen product, increase the stability of anion exchange membrane (AEM) systems, and accomplish highly efficient overall electrochemical water splitting. , However, the alkaline HER (2H 2 O + 2e – → H 2 + 2OH – ) rate is rather slower than that in acidic media, because of the high energy of generating protons from water dissociation .…”

First Principle Studies to Tailor Graphene Through Synergistic Effect as a Highly Efficient Electrocatalyst for Oxygen Evolution Reaction

“…Numerous research efforts that have been directed to find efficient metal free catalysts have demonstrated that carbon based material hold great potential as electrocatalyst for OER with better activity and long term stability [20,25,26,31] . In the past few decades the use of computational methods in the rational design of novel heterogeneous catalysts has become an accepted strategy to fabricate novel and efficient catalysts [29,40,47–49,52] . Impressive results have been achieved through molecular engineering of carbon based nano‐material by doping and surface functionalization with various hetero‐atoms [32,34,37,38,43,50] .…”

Hydrogen-Enhanced Vacancy Diffusion in Metals

“…Hydrogen can either be an intentional constituent or unwelcome impurity in materials . As a deliberate ingredient, a high concentration of H can cause the metal–H systems to function as energy-storage media, , sensors, or catalysts. , Hydrogen is also notorious for degrading the mechanical properties of metals, in the form of hydrogen embrittlement − and hydrogen blistering/bubbling. − Hydrogen (tritium) is inevitably introduced into metals during forming, finishing operations, and radiation and environmental exposures, in for example nuclear fission and fusion power plant components. Due to the high mobility even at room temperature, H atoms can reach and achieve thermodynamic equilibrium quickly around the structural defects in metals, such as vacancies, dislocations, and grain boundaries, changing their stability and mobility.…”

“…1 As a deliberate ingredient, a high concentration of H can cause the metal− H systems to function as energy-storage media, 2,3 sensors, 4 or catalysts. 5,6 Hydrogen is also notorious for degrading the mechanical properties of metals, in the form of hydrogen embrittlement 7−9 and hydrogen blistering/bubbling. 10−12 Hydrogen (tritium) is inevitably introduced into metals during forming, finishing operations, and radiation and environmental exposures, in for example nuclear fission and fusion power plant components.…”