Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal–organic framework NU-1000: a density functional theory study

Abstract

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide (N2O) on Fe-supported MOF NU-1000 investigated by means of density functional calculations.

Density Functional and Coupled Cluster Study on the Conversion of Ethanol to Acetaldehyde on Isolated Zinc Sites Supported on Dealuminated BEA Zeolite

“…The reaction on ZnO-DeAlBEA zeolite proceeds again through two steps: the ethanol O–H bond dissociation and the acetaldehyde formation according to chemical equations given below, similar to that for metal oxide-supported zeolites and metal–organic frameworks. , normalZ normaln normalO ‐ normalD normale normalA normall normalB normalE normalA + normalC normalH 3 normalC normalH 2 normalO normalH → normalC normalH 3 normalC normalH 2 normalO ‐ normalO normalH ‐ normalZ normaln ‐ normalD normale normalA normall normalB normalE normalA normalC normalH 3 normalC normalH 2 normalO ‐ normalO normalH ‐ normalZ normaln ‐ normalD normale normalA normall normalB normalE normalA → normalZ normaln ‐ normalD normale normalA normall normalB normalE normalA + normalC normalH 3 normalC normalH normalO + normalH 2 normalO …”

“…The structural optimizations of reactants, intermediates, products, and transition states are performed by means of DFT calculations with the M06-L density functional as implemented in Gaussian 16 . This method takes into account medium-range dispersion interactions in its parameterization and provides high-quality results as have been shown in a large number of previous studies of hydrocarbon adsorption and on reaction mechanisms for various types of zeolites and metal–organic frameworks. − The def2-SVP basis set is used for the Si, O, C, and H atoms, while the Stuttgart–Dresden effective core potential is employed for Zn. The interacting molecules and the entire zeolite cluster model except its terminating hydrogen atoms were allowed to relax throughout geometry optimizations.…”

Metal paddlewheels as sensors for detection of SO2 gas: a DFT study

“…Five clusters of paddlewheel units namely Fe-, Ni-, Cu-, Zn-, and Pd-BTC units were selected to investigate the adsorption property and sensing performance for SO 2 gas. For computations, the M06-L functional, which has been widely applied to study the interaction of molecules on the metal center of metal-organic frameworks (MOFs) [16][17][18][19][20][21][22][23], was used with the combination of 6-31G(d,p) for non-metal atoms and the Stuttgart-Dresden ECP for transition metal atoms, respectively. During optimization, adsorbing molecules and M 2 (BTC) 4 cluster were allowed to relax which terminating hydrogen atoms were kept xed.…”

Insights and Activation Energy Surface of the Dehydrogenation of C2HxO Species in Ethanol Oxidation Reaction on Ir(100)

“…[31,32] The most studied metal catalysts are Pt, [33][34][35][36] Pd, [35,[37][38][39] Ir, [35,38,40] Ni, [41] and Cu [42][43][44][45] while others were also investigated. [46][47][48][49][50][51][52] To improve the catalytic activities of single metal catalysts, alloying different metal(s) has been an active research field, such as PdNi, [53][54][55] PtNi, [56] CuPd [57][58][59] CuZn, [60] CuZr, [61] CuM, [62] and IrRu. [63] Through studies of dehydrogenation network is critical for CÀ C bond cleavage, which may take place at different intermediates depending on the catalysts.…”

“…Many catalysts were explored for their effectiveness and selectiveness in dehydrogenation reactions involving ethanol [31,32] . The most studied metal catalysts are Pt, [33–36] Pd, [35,37–39] Ir, [35,38,40] Ni, [41] and Cu [42–45] while others were also investigated [46–52] . To improve the catalytic activities of single metal catalysts, alloying different metal(s) has been an active research field, such as PdNi, [53–55] PtNi, [56] CuPd [57–59] CuZn, [60] CuZr, [61] CuM, [62] and IrRu [63] .…”