2017
DOI: 10.1002/cphc.201601162
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CO Adsorption on GaPd—Unravelling the Chemical Bonding in Real Space

Abstract: The electron localizability indicator-an efficient quantum chemical tool for analysis of chemical bonding-is applied to unveil the chemical bonding behind the CO adsorption on the (1‾ 1‾ 1‾ ) surface of the highly selective semi-hydrogenation catalyst GaPd. Refining the commonly applied Blyholder model, the obtained results are in excellent agreement with previous experimental and theoretical findings. The clean GaPd(1‾ 1‾ 1‾ ) surface presents unshielded negatively charged Pd centers and positively charged Ga… Show more

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Cited by 15 publications
(15 citation statements)
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“…Chemical bonding was analyzed in real space based on the combined topological analysis of electron density (ED) and electron localizability indicator (ELI) [31][32][33]. The ED and ELI were calculated by an own separate code using the output of the FHI-aims method [34]. Topological analysis of the ED and the ELI using the quantum theory of atoms in molecules (QTAIM) [35] was realized by the program DGrid [36].…”
Section: Methodsmentioning
confidence: 99%
“…Chemical bonding was analyzed in real space based on the combined topological analysis of electron density (ED) and electron localizability indicator (ELI) [31][32][33]. The ED and ELI were calculated by an own separate code using the output of the FHI-aims method [34]. Topological analysis of the ED and the ELI using the quantum theory of atoms in molecules (QTAIM) [35] was realized by the program DGrid [36].…”
Section: Methodsmentioning
confidence: 99%
“…Driven by the availability of single crystals of many materials [60][61][62], further understanding is established in semi-hydrogenation reactions by surface science studies [63][64][65][66][67]. With the aid of atomically resolved scanning tunnelling microscopy, the surface structure can be revealed ( Figure 6) which then forms the basis for reliable quantum chemical calculations [68][69][70][71]. While covalent bonding in intermetallic compounds can stabilise bulk-terminated surface structures this is no necessity.…”
Section: Deep Understandingmentioning
confidence: 99%
“…The position-space chemical bonding analysis is based on the electron localizability approach with the electron localizability indicator (ELI) being computed in the ELI-D representation [47][48][49]. The electron density (ED) and ELI-D were calculated by the help of modules implemented in FPLO [50] and FHI-aims [51]. The program DGrid [52] was used for the topological analysis of the ED and ELI-D.…”
Section: Methodsmentioning
confidence: 99%