2020
DOI: 10.1007/s40843-019-1257-x
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Catalytic mechanism and bonding analyses of Au-Pd single atom alloy (SAA): CO oxidation reaction

Abstract: Single-atom catalysts (SACs), including metalmetal-bonded bimetallic ones named single-atom alloys (SAAs), have aroused significant interest in catalysis. In this article, the catalytic mechanism and bonding analysis of CO oxidation reaction on bimetallic gold-palladium (Au-Pd) model of single atom alloy Au 37 Pd 1 are investigated by using quantum chemical calculations. The molecular geometries and adsorbate/substrate binding energies of CO@Au-Pd, O 2 @Au-Pd and CO/O 2 @Au-Pd configurations are identified. Th… Show more

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Cited by 27 publications
(15 citation statements)
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“…Significantly, one of the effective ways is to stabilize isolated metal atoms on the surface of another host metal (e.g., single-atom alloys (SAAs)), which possess peculiar electronic and geometric features rather different from their constituent metals, thus providing unique active centers and consequently altering the adsorption energy of intermediates [19][20][21][22][23]. Interestingly, SAA catalysts have been proved to possess remarkable catalytic activity in various chemical reactions including hydrogenation/dehydrogenations, C-C and C-O coupling reactions [24][25][26]. However, during ECR to CO, the SAA strategy is rarely reported to optimize the *COOH and *CO binding strength on the surface of catalyst.…”
Section: Introductionmentioning
confidence: 99%
“…Significantly, one of the effective ways is to stabilize isolated metal atoms on the surface of another host metal (e.g., single-atom alloys (SAAs)), which possess peculiar electronic and geometric features rather different from their constituent metals, thus providing unique active centers and consequently altering the adsorption energy of intermediates [19][20][21][22][23]. Interestingly, SAA catalysts have been proved to possess remarkable catalytic activity in various chemical reactions including hydrogenation/dehydrogenations, C-C and C-O coupling reactions [24][25][26]. However, during ECR to CO, the SAA strategy is rarely reported to optimize the *COOH and *CO binding strength on the surface of catalyst.…”
Section: Introductionmentioning
confidence: 99%
“…Over the past decade, SAC has expanded rapidly and the concept of SAC has been further developed into dynamic SACs [24] and single-cluster catalysts (SCCs) [25,26]. Many studies [27][28][29][30][31][32][33][34][35][36] have been devoted to obtaining SACs with high stability, high selectivity and high reactivity [37][38][39] for thermocatalysis, photocatalysis, electrocatalysis, and photoelectrocatalysis reactions [15,[40][41][42][43], such as CO oxidation, water gas shift reaction, activation of C-H bonds, photo-and electro-catalytic water splitting, and CO 2 reduction reaction, oxygen reduction reaction, hydrogen evolution reaction, oxygen evolution reaction, hydrogenation reactions, and nitrogen reduction reaction [5,15,[43][44][45][46][47][48][49][50][51][52][53][54].…”
Section: Introductionmentioning
confidence: 99%
“…由于金属原子普遍存在聚集的趋势, 因此, 该领域最关 键的挑战是探索一种有效的方法来牢固地锚定金属单 原子, 从而为所需的催化反应形成高度稳定和反应性的 催化活性中心 [4] . 与贵金属单原子催化材料(如金、铂、 铱、钯等)相比 [5][6][7][8] , 非贵金属催化材料以其丰富的储量, 便宜的价格, 大大降低了成本 [9] . 其中, 铜单原子催化 材料在温和条件下表现出很高的催化性能, 被认为是最 有前途的替代品之一 [10][11][12] , 因而得到了越来越多的关 注.…”
Section: 引言unclassified