Hydrogenation of CO2 to formic acid on the single atom catalysis Cu/C2N: A first principles study

Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation

“…Furthermore, the variousc atalytic sites of aS AC can show ad ifferent activity depending on the presence or absence of different interactions between the metal and the support. [1,2] Despite the growinge xperimental [3][4][5][6][7][8] and computational [9][10][11][12][13][14][15][16][17] interest in SACs, challenges related to the lifespan and activity of this novel class of catalysts with respectt oc luster-type catalysts still exist within the scientific community.T he main concerns are usually associated with the concept of strong metalsupport interactions (SMSI). [2] Consequently,a ni mportant part in the production of SAC consistso fc arefullys electing supports that minimize atom mobility,w hile offering highly stable active sites.…”

“…[18] Thus, catalysts consisting of d-transition metals on as ilica support are used in ap lethora of chemical reactions. [19] Althought he increasing computational relevance of this new type of catalyst seems to be reflectedi nt he recent literature, [9][10][11][12][13][14][15][16][17] systematic ab initio studies of SAC effects appear to be much less extensively described as compared to single atom catalytic mechanistic studies. From the current literature it can nonetheless be concluded that the strength by which these transition metal atoms adsorbo nt he surface is strongly driven by the above-mentioned concept of SMSI.…”

Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2Hydrogenation to Formic Acid: A First-Principles Study

“…Since the industrial revolution and continuous development of transportation, more fossil fuel has been consumed, leading to a constant increase in the concentration of CO 2 in the global atmosphere. The excessive production of CO 2 since the past two centuries has caused serious environmental consequences, such as climate change, deforestation, and sea-level rising. − The conversion and utilization of CO 2 into fuel and chemical feedstocks is an ideal solution for this pressing issue. , Therefore, the effective use of CO 2 not only will mitigate the greenhouse effect but also will solve some energy shortage problems. ,, As a means of reducing these emissions, advanced technology has been used either to store CO 2 or to convert it into useful product. ,, Methanol, formic acid, methane, and other important chemicals can be derived from CO 2 through the processes of hydrogenation, photocatalysis, or electrocatalysis. ,,,, Among various CO 2 fixation methods, CO 2 hydrogenation to formic acid is one of the most promising methods, due to a decent efficiency, easy adjustment, and potential in practical industrial applications. By using this method, one can obtain formic acid, which is a kind of favorable product because of its widespread applications as the feedstock in pharmaceutical, textile, and leather tanning industries. , Importantly, formic acid is also an efficient hydrogen storage material .…”

Single Metal Atom Catalyst Supported on g-C3N4 for Formic Acid Dehydrogenation: A Combining Density Functional Theory and Machine Learning Study

“…The formic acid cycle is an attractive carbon-neutral energy system with high economic viability. With the release of hydrogen, the accompanying CO 2 can promote its hydrogenation to formic acid by using similar or even the same catalytically active sites, thereby achieving sustainable conversion. , A large number of recent theoretical studies have also shown that a single metal atom embedded in the N-doped graphene or C 2 N sheet shows great activity and selectivity for the hydrogenation of CO 2 to HCOOH. − For M@g-C 3 N 4 , it can be seen from the energy barrier plot of formic acid dehydrogenation on the Rh-, Pd-, and Pt@g-C 3 N 4 systems that the relative energy of intermediates and transition states decreases slightly in the hydrogenation process of CO 2 to formic acid, and the energy barrier of each step is relatively low. Therefore, we propose that the Rh-, Pd-, and Pt@g-C 3 N 4 systems can be used as effective bifunctional catalysts for the dehydrogenation and synthesis of formic acid.…”